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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/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-33cf7e59/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_5_TR-33cf7e59/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCUGACGGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -126.238152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238152 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -199.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.502187 (E_RNA) where: Base-Base interactions energy: -90.406 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.086 local terms energy: -109.010105 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -214.007232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007232 (E_RNA) where: Base-Base interactions energy: -98.792 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.005 local terms energy: -115.210123 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -213.327902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.327902 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.678 local terms energy: -91.300462 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -160.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.265667 (E_RNA) where: Base-Base interactions energy: -74.595 where: short stacking energy: -64.075 Base-Backbone interact. energy: -0.424 local terms energy: -85.246311 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -179.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438896 (E_RNA) where: Base-Base interactions energy: -79.616 where: short stacking energy: -63.236 Base-Backbone interact. energy: 0.584 local terms energy: -100.407427 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -160.562189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.562189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562189 (E_RNA) where: Base-Base interactions energy: -76.527 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.214 local terms energy: -83.821762 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.128457 (E_RNA) where: Base-Base interactions energy: -56.576 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.141 local terms energy: -89.412080 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -128.821378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.821378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.821378 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -38.726 Base-Backbone interact. energy: -0.164 local terms energy: -62.816969 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.256673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256673 (E_RNA) where: Base-Base interactions energy: -4.564 where: short stacking energy: -4.564 Base-Backbone interact. energy: -0.000 local terms energy: -119.692144 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -125.661190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.661190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.661190 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -201.512192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512192 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.122 local terms energy: -108.463360 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -233.168465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.168465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.168465 (E_RNA) where: Base-Base interactions energy: -123.095 where: short stacking energy: -88.963 Base-Backbone interact. energy: 0.140 local terms energy: -110.213687 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -202.438079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438079 (E_RNA) where: Base-Base interactions energy: -103.679 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.143 local terms energy: -98.616377 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -191.438924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.438924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.438924 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.123 local terms energy: -97.389106 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -180.101900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.101900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.101900 (E_RNA) where: Base-Base interactions energy: -101.013 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.271 local terms energy: -78.818410 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -164.925122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.925122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.925122 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.036 local terms energy: -76.185599 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -138.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.670562 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.552 local terms energy: -84.837791 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -152.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.363905 (E_RNA) where: Base-Base interactions energy: -80.085 where: short stacking energy: -49.165 Base-Backbone interact. energy: 0.048 local terms energy: -72.327125 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -119.997961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.997961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.997961 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -42.298 Base-Backbone interact. energy: 1.883 local terms energy: -69.440703 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -112.147620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.147620 (E_RNA) where: Base-Base interactions energy: -52.071 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.212 local terms energy: -59.864686 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: 2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -233.930500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.930500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930500 (E_RNA) where: Base-Base interactions energy: -120.997 where: short stacking energy: -83.714 Base-Backbone interact. energy: -0.200 local terms energy: -112.733535 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -195.374458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374458 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.070 local terms energy: -106.462040 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -207.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727925 (E_RNA) where: Base-Base interactions energy: -98.995 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.005 local terms energy: -108.727474 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -217.379883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379883 (E_RNA) where: Base-Base interactions energy: -126.547 where: short stacking energy: -59.152 Base-Backbone interact. energy: -1.658 local terms energy: -89.175552 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -10.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -234.055828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.055828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.055828 (E_RNA) where: Base-Base interactions energy: -142.356 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.492 local terms energy: -91.208057 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -214.854362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.854362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854362 (E_RNA) where: Base-Base interactions energy: -120.731 where: short stacking energy: -77.062 Base-Backbone interact. energy: 0.060 local terms energy: -94.182551 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -219.310373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.310373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.310373 (E_RNA) where: Base-Base interactions energy: -123.997 where: short stacking energy: -91.518 Base-Backbone interact. energy: 0.399 local terms energy: -95.711581 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.391183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391183 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -61.704 Base-Backbone interact. energy: -0.644 local terms energy: -95.458633 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -255.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.534238 (E_RNA) where: Base-Base interactions energy: -159.542 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.468 local terms energy: -95.524721 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -241.386217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.386217 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.030 local terms energy: -97.956195 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -251.026136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.026136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.026136 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.372 local terms energy: -81.004049 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -188.292043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.292043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.292043 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -55.990 Base-Backbone interact. energy: 2.086 local terms energy: -65.923047 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -139.990694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.990694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.990694 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.295 local terms energy: -84.488698 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -121.075472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.075472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.075472 (E_RNA) where: Base-Base interactions energy: -51.004 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.044 local terms energy: -70.027799 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -112.077092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.077092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.077092 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -39.102 Base-Backbone interact. energy: 0.200 local terms energy: -73.175169 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -285.937313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.937313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.937313 (E_RNA) where: Base-Base interactions energy: -170.577 where: short stacking energy: -91.816 Base-Backbone interact. energy: -0.174 local terms energy: -115.186296 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -237.164564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.164564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164564 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -93.491 Base-Backbone interact. energy: -0.089 local terms energy: -112.699960 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -252.416508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416508 (E_RNA) where: Base-Base interactions energy: -166.344 where: short stacking energy: -71.727 Base-Backbone interact. energy: -1.561 local terms energy: -84.511058 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -202.919399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919399 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -75.364 Base-Backbone interact. energy: -1.206 local terms energy: -90.212634 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -14.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -164.819912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.819912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.819912 (E_RNA) where: Base-Base interactions energy: -95.538 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.802 local terms energy: -68.480105 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -121.868469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.868469 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.569 local terms energy: -75.719624 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -123.176851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.176851 (E_RNA) where: Base-Base interactions energy: -55.727 where: short stacking energy: -33.598 Base-Backbone interact. energy: -0.454 local terms energy: -66.996161 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -135.315119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.315119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.315119 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -41.085 Base-Backbone interact. energy: 1.601 local terms energy: -64.193984 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -303.201805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.201805 (E_RNA) where: Base-Base interactions energy: -187.723 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.388 local terms energy: -115.091772 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.332425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332425 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.872 local terms energy: -110.067201 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -225.347048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.347048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.347048 (E_RNA) where: Base-Base interactions energy: -114.807 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.039 local terms energy: -110.500700 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -185.978859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.978859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.978859 (E_RNA) where: Base-Base interactions energy: -100.797 where: short stacking energy: -53.134 Base-Backbone interact. energy: -0.823 local terms energy: -84.357991 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -11.113 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: 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: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -323.025735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.025735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.025735 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -100.216 Base-Backbone interact. energy: -1.568 local terms energy: -110.998818 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -304.930013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.930013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930013 (E_RNA) where: Base-Base interactions energy: -191.950 where: short stacking energy: -101.427 Base-Backbone interact. energy: 0.366 local terms energy: -113.345739 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -212.926453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.926453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.926453 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.246 local terms energy: -82.382350 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -252.573006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.573006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.573006 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.288 local terms energy: -97.868463 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -255.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.448729 (E_RNA) where: Base-Base interactions energy: -168.984 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.969 local terms energy: -85.495877 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -193.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.363746 (E_RNA) where: Base-Base interactions energy: -92.860 where: short stacking energy: -57.430 Base-Backbone interact. energy: -0.179 local terms energy: -100.324982 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -328.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786786 (E_RNA) where: Base-Base interactions energy: -220.973 where: short stacking energy: -97.488 Base-Backbone interact. energy: -0.508 local terms energy: -107.306354 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -331.890073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.890073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.890073 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -100.435 Base-Backbone interact. energy: -0.151 local terms energy: -107.524698 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -283.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.216812 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.332 local terms energy: -85.925460 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -2.342 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -242.999794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.999794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.999794 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -72.968 Base-Backbone interact. energy: 0.479 local terms energy: -91.587334 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -216.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500893 (E_RNA) where: Base-Base interactions energy: -109.673 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.376 local terms energy: -106.451899 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -282.516124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.516124 (E_RNA) where: Base-Base interactions energy: -182.193 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.004 local terms energy: -100.319414 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -215.152441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.152441 (E_RNA) where: Base-Base interactions energy: -118.599 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.160 local terms energy: -96.393879 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -300.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.027184 (E_RNA) where: Base-Base interactions energy: -195.737 where: short stacking energy: -84.523 Base-Backbone interact. energy: -0.486 local terms energy: -103.804713 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -19.626 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -282.606156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.606156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.606156 (E_RNA) where: Base-Base interactions energy: -172.018 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.759 local terms energy: -109.829228 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -10.031 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -258.952603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.952603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.952603 (E_RNA) where: Base-Base interactions energy: -169.244 where: short stacking energy: -78.715 Base-Backbone interact. energy: 0.814 local terms energy: -90.523307 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -281.732657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.732657 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.661 local terms energy: -111.956712 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -172.543331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.543331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.543331 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -53.967 Base-Backbone interact. energy: -0.170 local terms energy: -83.756439 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -258.669155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669155 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.103 local terms energy: -83.185236 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -206.864190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.864190 (E_RNA) where: Base-Base interactions energy: -117.697 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.126 local terms energy: -89.041214 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -131.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.021857 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -47.330 Base-Backbone interact. energy: -0.469 local terms energy: -66.853779 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -130.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.291162 (E_RNA) where: Base-Base interactions energy: -57.245 where: short stacking energy: -46.115 Base-Backbone interact. energy: -1.133 local terms energy: -71.912601 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -372.956291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956291 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.130 local terms energy: -118.148652 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -300.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.700616 (E_RNA) where: Base-Base interactions energy: -198.565 where: short stacking energy: -82.174 Base-Backbone interact. energy: -1.748 local terms energy: -100.387530 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -6.488 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -290.181521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.181521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.181521 (E_RNA) where: Base-Base interactions energy: -178.047 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.645 local terms energy: -111.490020 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -270.495626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.495626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.495626 (E_RNA) where: Base-Base interactions energy: -170.571 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.131 local terms energy: -99.793728 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -181.444539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.444539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.444539 (E_RNA) where: Base-Base interactions energy: -98.541 where: short stacking energy: -42.441 Base-Backbone interact. energy: 0.428 local terms energy: -83.331075 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -188.276118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.276118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.276118 (E_RNA) where: Base-Base interactions energy: -108.884 where: short stacking energy: -52.444 Base-Backbone interact. energy: -0.358 local terms energy: -79.033303 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -129.135007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.135007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.135007 (E_RNA) where: Base-Base interactions energy: -55.094 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.147 local terms energy: -73.893927 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -127.545937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.545937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.545937 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.173 local terms energy: -87.960492 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -369.437816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437816 (E_RNA) where: Base-Base interactions energy: -247.394 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.608 local terms energy: -121.436197 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -308.588762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.588762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.588762 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.442 local terms energy: -101.625955 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -281.225474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.225474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.225474 (E_RNA) where: Base-Base interactions energy: -171.632 where: short stacking energy: -87.369 Base-Backbone interact. energy: -0.299 local terms energy: -109.294978 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -10.577 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -281.201231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.201231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.201231 (E_RNA) where: Base-Base interactions energy: -180.120 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.675 local terms energy: -100.406351 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -179.891332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.891332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.891332 (E_RNA) where: Base-Base interactions energy: -93.888 where: short stacking energy: -53.012 Base-Backbone interact. energy: 0.223 local terms energy: -86.225583 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -172.898244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.898244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.898244 (E_RNA) where: Base-Base interactions energy: -91.101 where: short stacking energy: -38.164 Base-Backbone interact. energy: -1.509 local terms energy: -80.288094 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -154.579936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.579936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.579936 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.201 local terms energy: -71.606928 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -105.953112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.953112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.953112 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.229 local terms energy: -62.530231 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: 1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -286.328572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.328572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.328572 (E_RNA) where: Base-Base interactions energy: -195.548 where: short stacking energy: -75.427 Base-Backbone interact. energy: -0.999 local terms energy: -89.781695 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -14.447 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: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -282.047494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.047494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.047494 (E_RNA) where: Base-Base interactions energy: -169.071 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.042 local terms energy: -112.934353 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.013 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: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -260.615036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.615036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.615036 (E_RNA) where: Base-Base interactions energy: -164.702 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.206 local terms energy: -95.707272 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.502 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -213.015131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.015131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.015131 (E_RNA) where: Base-Base interactions energy: -115.518 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.078 local terms energy: -97.418992 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -163.056266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.056266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.056266 (E_RNA) where: Base-Base interactions energy: -83.032 where: short stacking energy: -52.370 Base-Backbone interact. energy: -0.147 local terms energy: -79.877105 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -162.905790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.905790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.905790 (E_RNA) where: Base-Base interactions energy: -83.365 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.359 local terms energy: -79.182166 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -124.556087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.556087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.556087 (E_RNA) where: Base-Base interactions energy: -54.470 where: short stacking energy: -53.421 Base-Backbone interact. energy: -0.238 local terms energy: -69.848047 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -7.022 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -361.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.481257 (E_RNA) where: Base-Base interactions energy: -243.677 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.136 local terms energy: -117.667706 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -321.835122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.835122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.835122 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.458 local terms energy: -122.724956 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -295.607938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.607938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607938 (E_RNA) where: Base-Base interactions energy: -195.502 where: short stacking energy: -86.146 Base-Backbone interact. energy: 0.015 local terms energy: -100.120516 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -278.863866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.863866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.863866 (E_RNA) where: Base-Base interactions energy: -180.443 where: short stacking energy: -85.241 Base-Backbone interact. energy: -0.355 local terms energy: -98.065519 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -288.583990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.583990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.583990 (E_RNA) where: Base-Base interactions energy: -185.296 where: short stacking energy: -84.486 Base-Backbone interact. energy: -0.408 local terms energy: -102.880361 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -258.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.572601 (E_RNA) where: Base-Base interactions energy: -160.736 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.136 local terms energy: -97.701156 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -183.048084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.048084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.048084 (E_RNA) where: Base-Base interactions energy: -111.756 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.655 local terms energy: -70.637158 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -3.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -140.831362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.831362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.831362 (E_RNA) where: Base-Base interactions energy: -65.796 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.921 local terms energy: -74.114222 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -1.203 tors. eta vs tors. theta energy: -8.969 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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -165.902140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.902140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.902140 (E_RNA) where: Base-Base interactions energy: -86.287 where: short stacking energy: -53.240 Base-Backbone interact. energy: 0.894 local terms energy: -80.509431 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.994167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.994167 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -112.727 Base-Backbone interact. energy: 1.012 local terms energy: -129.626180 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -334.707127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.707127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.707127 (E_RNA) where: Base-Base interactions energy: -225.498 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.056 local terms energy: -109.153198 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -312.658759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.658759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.658759 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.261 local terms energy: -114.219776 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -322.422225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.422225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.422225 (E_RNA) where: Base-Base interactions energy: -204.705 where: short stacking energy: -102.239 Base-Backbone interact. energy: -1.441 local terms energy: -116.276094 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -268.383059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.383059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.383059 (E_RNA) where: Base-Base interactions energy: -167.519 where: short stacking energy: -75.962 Base-Backbone interact. energy: -0.368 local terms energy: -100.495776 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -266.776391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.776391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.776391 (E_RNA) where: Base-Base interactions energy: -167.107 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.124 local terms energy: -99.545463 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -265.942055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.942055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.942055 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -65.330 Base-Backbone interact. energy: -0.087 local terms energy: -93.615695 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -12.856 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -160.564375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.564375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.564375 (E_RNA) where: Base-Base interactions energy: -77.165 where: short stacking energy: -51.401 Base-Backbone interact. energy: -1.440 local terms energy: -81.958911 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -119.566733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.566733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.566733 (E_RNA) where: Base-Base interactions energy: -51.026 where: short stacking energy: -22.554 Base-Backbone interact. energy: -0.482 local terms energy: -68.059091 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: 2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -367.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744208 (E_RNA) where: Base-Base interactions energy: -243.609 where: short stacking energy: -119.298 Base-Backbone interact. energy: -0.197 local terms energy: -123.937504 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -334.812129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.812129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.812129 (E_RNA) where: Base-Base interactions energy: -221.842 where: short stacking energy: -94.750 Base-Backbone interact. energy: -0.138 local terms energy: -112.832590 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -330.297184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297184 (E_RNA) where: Base-Base interactions energy: -220.214 where: short stacking energy: -112.033 Base-Backbone interact. energy: -1.881 local terms energy: -108.202209 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.190 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -317.644003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.644003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.644003 (E_RNA) where: Base-Base interactions energy: -208.049 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.224 local terms energy: -109.371461 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -285.623630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.623630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.623630 (E_RNA) where: Base-Base interactions energy: -174.490 where: short stacking energy: -84.216 Base-Backbone interact. energy: -0.059 local terms energy: -111.075001 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -264.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.387801 (E_RNA) where: Base-Base interactions energy: -167.948 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.118 local terms energy: -96.321497 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -300.456335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.456335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.456335 (E_RNA) where: Base-Base interactions energy: -203.563 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.119 local terms energy: -96.774431 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -184.729123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.729123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.729123 (E_RNA) where: Base-Base interactions energy: -102.511 where: short stacking energy: -54.571 Base-Backbone interact. energy: 0.578 local terms energy: -82.795941 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -14.593 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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -125.857418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.857418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.857418 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -39.764 Base-Backbone interact. energy: -0.392 local terms energy: -80.725797 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -13.907 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -155.040840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.040840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.040840 (E_RNA) where: Base-Base interactions energy: -82.689 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.281 local terms energy: -72.070138 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -10.433 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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -367.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644686 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.141 local terms energy: -120.452226 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -336.456079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.456079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.456079 (E_RNA) where: Base-Base interactions energy: -220.228 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.542 local terms energy: -115.686470 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.436 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -322.275525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.275525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.275525 (E_RNA) where: Base-Base interactions energy: -216.076 where: short stacking energy: -95.559 Base-Backbone interact. energy: 0.223 local terms energy: -106.423352 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -285.380704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.380704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.380704 (E_RNA) where: Base-Base interactions energy: -179.207 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.197 local terms energy: -105.976266 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -299.443068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.443068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.443068 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.082 local terms energy: -99.180305 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -24.877 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -332.957999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.957999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.957999 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -94.755 Base-Backbone interact. energy: 0.805 local terms energy: -103.074368 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -263.519105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.519105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.519105 (E_RNA) where: Base-Base interactions energy: -190.988 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.181 local terms energy: -72.349978 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -7.444 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -179.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.288312 (E_RNA) where: Base-Base interactions energy: -99.769 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.259 local terms energy: -79.260872 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -12.089 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -127.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.039339 (E_RNA) where: Base-Base interactions energy: -60.291 where: short stacking energy: -36.000 Base-Backbone interact. energy: -0.129 local terms energy: -66.620060 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -133.801645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.801645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.801645 (E_RNA) where: Base-Base interactions energy: -74.801 where: short stacking energy: -41.672 Base-Backbone interact. energy: 1.677 local terms energy: -60.678054 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -375.527870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.527870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527870 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.066 local terms energy: -121.423085 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -334.447829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.447829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.447829 (E_RNA) where: Base-Base interactions energy: -222.878 where: short stacking energy: -95.823 Base-Backbone interact. energy: -0.340 local terms energy: -111.229651 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -26.217 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -334.164377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.164377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.164377 (E_RNA) where: Base-Base interactions energy: -219.648 where: short stacking energy: -103.744 Base-Backbone interact. energy: -1.301 local terms energy: -113.215019 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -277.702095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.702095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702095 (E_RNA) where: Base-Base interactions energy: -172.540 where: short stacking energy: -92.470 Base-Backbone interact. energy: -0.466 local terms energy: -104.696102 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -298.691119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.691119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691119 (E_RNA) where: Base-Base interactions energy: -205.066 where: short stacking energy: -96.209 Base-Backbone interact. energy: -0.366 local terms energy: -93.259349 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -306.942609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.942609 (E_RNA) where: Base-Base interactions energy: -213.964 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.841 local terms energy: -92.138417 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -282.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.517921 (E_RNA) where: Base-Base interactions energy: -192.132 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.244 local terms energy: -90.141896 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -188.045196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.045196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.045196 (E_RNA) where: Base-Base interactions energy: -101.704 where: short stacking energy: -63.408 Base-Backbone interact. energy: -0.123 local terms energy: -86.218107 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -11.109 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -142.817935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817935 (E_RNA) where: Base-Base interactions energy: -73.539 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.718 local terms energy: -68.560429 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: 3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -116.953932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.953932 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -41.834 Base-Backbone interact. energy: -0.222 local terms energy: -73.886195 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -369.929173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.929173 (E_RNA) where: Base-Base interactions energy: -250.742 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.076 local terms energy: -119.111262 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -345.067321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.067321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.067321 (E_RNA) where: Base-Base interactions energy: -235.456 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.972 local terms energy: -108.639935 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -319.041225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.041225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.041225 (E_RNA) where: Base-Base interactions energy: -211.288 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.172 local terms energy: -107.580714 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -277.989428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.989428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.989428 (E_RNA) where: Base-Base interactions energy: -174.630 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.412 local terms energy: -102.947862 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -274.096986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.096986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.096986 (E_RNA) where: Base-Base interactions energy: -171.682 where: short stacking energy: -87.311 Base-Backbone interact. energy: -0.224 local terms energy: -102.191199 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -314.838199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.838199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.838199 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.226 local terms energy: -102.511423 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -17.587 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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -273.610243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.610243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.610243 (E_RNA) where: Base-Base interactions energy: -187.440 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.164 local terms energy: -86.005441 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -20.980 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: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -177.610008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.610008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.610008 (E_RNA) where: Base-Base interactions energy: -94.207 where: short stacking energy: -52.861 Base-Backbone interact. energy: -0.168 local terms energy: -83.235572 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -154.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.709697 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.561 local terms energy: -70.839176 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -1.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -117.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.069400 (E_RNA) where: Base-Base interactions energy: -56.458 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.346 local terms energy: -60.265097 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -373.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799400 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -125.246 Base-Backbone interact. energy: -0.300 local terms energy: -117.877730 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -342.586539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.586539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.586539 (E_RNA) where: Base-Base interactions energy: -232.748 where: short stacking energy: -109.906 Base-Backbone interact. energy: -1.015 local terms energy: -108.823767 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -322.197087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.197087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.197087 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.181 local terms energy: -102.306935 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -301.575457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.575457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.575457 (E_RNA) where: Base-Base interactions energy: -191.476 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.077 local terms energy: -110.022676 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -324.861484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.861484 (E_RNA) where: Base-Base interactions energy: -210.264 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.910 local terms energy: -113.687902 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -265.782281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.782281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.782281 (E_RNA) where: Base-Base interactions energy: -157.884 where: short stacking energy: -84.089 Base-Backbone interact. energy: -0.009 local terms energy: -107.889459 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -10.305 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -254.042383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.042383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.042383 (E_RNA) where: Base-Base interactions energy: -160.341 where: short stacking energy: -84.434 Base-Backbone interact. energy: -0.116 local terms energy: -93.585286 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -11.251 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: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -177.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.683032 (E_RNA) where: Base-Base interactions energy: -106.401 where: short stacking energy: -57.842 Base-Backbone interact. energy: -0.056 local terms energy: -71.225931 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -7.693 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: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -170.398849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.398849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.398849 (E_RNA) where: Base-Base interactions energy: -101.405 where: short stacking energy: -50.532 Base-Backbone interact. energy: 2.607 local terms energy: -71.600975 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -113.221141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.221141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.221141 (E_RNA) where: Base-Base interactions energy: -43.042 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.208 local terms energy: -69.971013 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -375.730112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730112 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.024 local terms energy: -125.174413 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -341.797616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.797616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.797616 (E_RNA) where: Base-Base interactions energy: -226.340 where: short stacking energy: -103.756 Base-Backbone interact. energy: -1.480 local terms energy: -113.977788 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -315.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195614 (E_RNA) where: Base-Base interactions energy: -215.397 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.111 local terms energy: -99.687638 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -336.090870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.090870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.090870 (E_RNA) where: Base-Base interactions energy: -225.508 where: short stacking energy: -96.105 Base-Backbone interact. energy: 2.260 local terms energy: -112.843048 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -284.550145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.550145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.550145 (E_RNA) where: Base-Base interactions energy: -182.410 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.522 local terms energy: -101.617599 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -266.297028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.297028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.297028 (E_RNA) where: Base-Base interactions energy: -175.740 where: short stacking energy: -98.987 Base-Backbone interact. energy: -0.078 local terms energy: -90.479182 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -10.246 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: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -286.177991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.177991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177991 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.220 local terms energy: -96.674558 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -13.328 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: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -165.393500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.393500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.393500 (E_RNA) where: Base-Base interactions energy: -92.639 where: short stacking energy: -52.474 Base-Backbone interact. energy: -0.088 local terms energy: -72.666057 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -171.391061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.391061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.391061 (E_RNA) where: Base-Base interactions energy: -98.403 where: short stacking energy: -50.669 Base-Backbone interact. energy: -0.179 local terms energy: -72.808635 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -103.675217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.675217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.675217 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.528 local terms energy: -70.535658 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -16.153 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -376.318623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318623 (E_RNA) where: Base-Base interactions energy: -246.170 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.225 local terms energy: -129.923048 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -347.026664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.026664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.026664 (E_RNA) where: Base-Base interactions energy: -227.369 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.996 local terms energy: -118.661642 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -363.778590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.778590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.778590 (E_RNA) where: Base-Base interactions energy: -238.870 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.031 local terms energy: -124.878380 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -312.708001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.708001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.708001 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -84.747 Base-Backbone interact. energy: -1.117 local terms energy: -105.359197 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -10.735 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: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -286.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.136999 (E_RNA) where: Base-Base interactions energy: -179.068 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.038 local terms energy: -107.031573 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.386 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: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -280.493220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.493220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.493220 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.038 local terms energy: -100.994176 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -253.595673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.595673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.595673 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -73.023 Base-Backbone interact. energy: -0.568 local terms energy: -92.319191 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -16.471 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -185.935731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.935731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.935731 (E_RNA) where: Base-Base interactions energy: -111.668 where: short stacking energy: -61.138 Base-Backbone interact. energy: 0.260 local terms energy: -74.527897 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -174.202216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.202216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.202216 (E_RNA) where: Base-Base interactions energy: -91.871 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.935 local terms energy: -81.396581 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -128.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.904829 (E_RNA) where: Base-Base interactions energy: -48.870 where: short stacking energy: -43.279 Base-Backbone interact. energy: 0.291 local terms energy: -80.325890 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -365.477966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.477966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477966 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.086 local terms energy: -115.229005 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -335.490866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.490866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.490866 (E_RNA) where: Base-Base interactions energy: -224.710 where: short stacking energy: -102.340 Base-Backbone interact. energy: 0.731 local terms energy: -111.512418 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -31.714 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: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -344.362845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.362845 (E_RNA) where: Base-Base interactions energy: -229.186 where: short stacking energy: -103.836 Base-Backbone interact. energy: -0.049 local terms energy: -115.128443 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -13.759 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: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -315.677059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.677059 (E_RNA) where: Base-Base interactions energy: -220.602 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.092 local terms energy: -94.983011 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -299.266281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.266281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.266281 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -93.566 Base-Backbone interact. energy: -0.761 local terms energy: -115.773522 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -20.126 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: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -269.639577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.639577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.639577 (E_RNA) where: Base-Base interactions energy: -185.201 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.617 local terms energy: -83.822079 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -15.021 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: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -257.218512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.218512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.218512 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.081 local terms energy: -98.027780 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -14.530 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -122.538149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.538149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.538149 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -47.691 Base-Backbone interact. energy: -0.679 local terms energy: -74.168067 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -2.068 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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -168.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826852 (E_RNA) where: Base-Base interactions energy: -105.899 where: short stacking energy: -41.779 Base-Backbone interact. energy: 0.119 local terms energy: -63.046196 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: 2.824 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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -135.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.717365 (E_RNA) where: Base-Base interactions energy: -61.816 where: short stacking energy: -32.428 Base-Backbone interact. energy: -0.342 local terms energy: -73.559489 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -348.872856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.872856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.872856 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -106.381 Base-Backbone interact. energy: -2.034 local terms energy: -118.229303 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -373.983184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.983184 (E_RNA) where: Base-Base interactions energy: -240.634 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.044 local terms energy: -133.304992 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -307.139242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.139242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.139242 (E_RNA) where: Base-Base interactions energy: -212.801 where: short stacking energy: -79.818 Base-Backbone interact. energy: -0.584 local terms energy: -93.754803 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -324.104930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.104930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.104930 (E_RNA) where: Base-Base interactions energy: -210.771 where: short stacking energy: -85.879 Base-Backbone interact. energy: -0.499 local terms energy: -112.835681 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -21.243 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: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -292.226825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.226825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.226825 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -94.397 Base-Backbone interact. energy: -0.194 local terms energy: -100.034987 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -315.837304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.837304 (E_RNA) where: Base-Base interactions energy: -209.694 where: short stacking energy: -97.429 Base-Backbone interact. energy: 2.070 local terms energy: -108.212910 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -261.842303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.842303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.842303 (E_RNA) where: Base-Base interactions energy: -157.813 where: short stacking energy: -69.365 Base-Backbone interact. energy: 0.381 local terms energy: -104.410142 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -117.770114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.770114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.770114 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.175 local terms energy: -76.371660 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -15.546 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -129.613412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.613412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.613412 (E_RNA) where: Base-Base interactions energy: -62.980 where: short stacking energy: -45.335 Base-Backbone interact. energy: -0.169 local terms energy: -66.464263 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -10.741 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -2.551 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: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -137.827936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.827936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.827936 (E_RNA) where: Base-Base interactions energy: -60.334 where: short stacking energy: -34.868 Base-Backbone interact. energy: -0.479 local terms energy: -77.014547 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -4.938 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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -347.390634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.390634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.390634 (E_RNA) where: Base-Base interactions energy: -225.488 where: short stacking energy: -109.789 Base-Backbone interact. energy: -1.677 local terms energy: -120.225081 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -367.324712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.324712 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.257 local terms energy: -120.057520 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -307.658851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.658851 (E_RNA) where: Base-Base interactions energy: -207.923 where: short stacking energy: -80.332 Base-Backbone interact. energy: -0.258 local terms energy: -99.478215 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -333.346567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.346567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.346567 (E_RNA) where: Base-Base interactions energy: -223.477 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.051 local terms energy: -109.818631 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -287.806392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.806392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.806392 (E_RNA) where: Base-Base interactions energy: -190.229 where: short stacking energy: -90.154 Base-Backbone interact. energy: -0.784 local terms energy: -96.793058 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -326.467212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.467212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.467212 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -105.054 Base-Backbone interact. energy: -1.189 local terms energy: -102.165224 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -295.463058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.463058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.463058 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -81.743 Base-Backbone interact. energy: -0.138 local terms energy: -99.244354 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -16.613 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: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -128.223339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.223339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.223339 (E_RNA) where: Base-Base interactions energy: -54.806 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.306 local terms energy: -73.112101 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -124.299516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.299516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.299516 (E_RNA) where: Base-Base interactions energy: -45.507 where: short stacking energy: -45.507 Base-Backbone interact. energy: -0.229 local terms energy: -78.564080 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.309 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -111.849788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.849788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.849788 (E_RNA) where: Base-Base interactions energy: -40.840 where: short stacking energy: -40.840 Base-Backbone interact. energy: -0.368 local terms energy: -70.641008 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -2.300 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -369.450428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.450428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.450428 (E_RNA) where: Base-Base interactions energy: -245.093 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.058 local terms energy: -124.299187 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -35.599 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -338.020323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.020323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.020323 (E_RNA) where: Base-Base interactions energy: -233.792 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.738 local terms energy: -103.490413 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -34.084 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: 26 Temperature: 1.000000 Total energy: -333.884638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884638 (E_RNA) where: Base-Base interactions energy: -224.223 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.595 local terms energy: -109.066489 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -307.123976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.123976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.123976 (E_RNA) where: Base-Base interactions energy: -214.384 where: short stacking energy: -83.242 Base-Backbone interact. energy: 1.831 local terms energy: -94.571058 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -14.697 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -327.762322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.762322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.762322 (E_RNA) where: Base-Base interactions energy: -223.151 where: short stacking energy: -99.693 Base-Backbone interact. energy: -0.033 local terms energy: -104.578130 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -280.188120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.188120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.188120 (E_RNA) where: Base-Base interactions energy: -179.626 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.349 local terms energy: -100.213024 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -24.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -312.141536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.141536 (E_RNA) where: Base-Base interactions energy: -205.097 where: short stacking energy: -83.651 Base-Backbone interact. energy: 0.139 local terms energy: -107.183491 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -173.088908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.088908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.088908 (E_RNA) where: Base-Base interactions energy: -85.849 where: short stacking energy: -57.279 Base-Backbone interact. energy: 1.837 local terms energy: -89.076033 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -13.595 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.554659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.554659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.554659 (E_RNA) where: Base-Base interactions energy: -55.479 where: short stacking energy: -36.772 Base-Backbone interact. energy: -1.376 local terms energy: -63.699048 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.201 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -113.618356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.618356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.618356 (E_RNA) where: Base-Base interactions energy: -42.303 where: short stacking energy: -34.539 Base-Backbone interact. energy: 0.261 local terms energy: -71.576596 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.870 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: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -373.303647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.303647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.303647 (E_RNA) where: Base-Base interactions energy: -255.270 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.063 local terms energy: -117.970839 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -36.133 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -342.736078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.736078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.736078 (E_RNA) where: Base-Base interactions energy: -224.031 where: short stacking energy: -105.554 Base-Backbone interact. energy: -3.280 local terms energy: -115.424597 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -331.086579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.086579 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -109.715 Base-Backbone interact. energy: -0.793 local terms energy: -120.558692 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -34.215 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -343.651481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.651481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.651481 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.394 local terms energy: -112.409043 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -27.289 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: 27 Temperature: 1.100000 Total energy: -303.086719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.086719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.086719 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -88.712 Base-Backbone interact. energy: -0.072 local terms energy: -102.801934 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -314.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.408982 (E_RNA) where: Base-Base interactions energy: -205.561 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.177 local terms energy: -108.671298 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -29.161 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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -288.705993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.705993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.705993 (E_RNA) where: Base-Base interactions energy: -182.424 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.009 local terms energy: -106.272975 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.139 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -131.939702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.939702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.939702 (E_RNA) where: Base-Base interactions energy: -58.594 where: short stacking energy: -53.340 Base-Backbone interact. energy: -0.128 local terms energy: -73.218134 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -130.267457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.267457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.267457 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -33.697 Base-Backbone interact. energy: -1.008 local terms energy: -72.382036 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -112.462992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.462992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.462992 (E_RNA) where: Base-Base interactions energy: -42.169 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.238 local terms energy: -70.055989 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -8.918 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: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -374.764636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.764636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.764636 (E_RNA) where: Base-Base interactions energy: -248.478 where: short stacking energy: -116.685 Base-Backbone interact. energy: -0.594 local terms energy: -125.693123 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -36.428 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -351.368434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.368434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.368434 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.001 local terms energy: -115.662970 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -354.287865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.287865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.287865 (E_RNA) where: Base-Base interactions energy: -241.745 where: short stacking energy: -116.627 Base-Backbone interact. energy: -2.669 local terms energy: -109.873716 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -321.183898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.183898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.183898 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.245 local terms energy: -115.543787 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -302.135076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.135076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.135076 (E_RNA) where: Base-Base interactions energy: -194.917 where: short stacking energy: -79.422 Base-Backbone interact. energy: -0.090 local terms energy: -107.128410 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -20.062 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: 28 Temperature: 1.150000 Total energy: -285.086867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.086867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.086867 (E_RNA) where: Base-Base interactions energy: -193.564 where: short stacking energy: -89.157 Base-Backbone interact. energy: -0.657 local terms energy: -90.866177 where: bonds (distance) C4'-P energy: -5.522 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -187.828012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.828012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.828012 (E_RNA) where: Base-Base interactions energy: -100.814 where: short stacking energy: -50.328 Base-Backbone interact. energy: 0.297 local terms energy: -87.310891 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -11.290 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -250.882286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.882286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.882286 (E_RNA) where: Base-Base interactions energy: -168.920 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.075 local terms energy: -81.887143 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -127.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.305496 (E_RNA) where: Base-Base interactions energy: -47.241 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.102 local terms energy: -79.961994 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -175.780908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.780908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.780908 (E_RNA) where: Base-Base interactions energy: -88.735 where: short stacking energy: -51.126 Base-Backbone interact. energy: -0.294 local terms energy: -86.752218 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -372.004034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.004034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.004034 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.489 local terms energy: -122.639844 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -359.941362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.941362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.941362 (E_RNA) where: Base-Base interactions energy: -236.876 where: short stacking energy: -109.741 Base-Backbone interact. energy: -1.788 local terms energy: -121.278096 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -32.778 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -329.039154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.039154 (E_RNA) where: Base-Base interactions energy: -227.822 where: short stacking energy: -96.092 Base-Backbone interact. energy: 0.359 local terms energy: -101.576206 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -341.429738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.429738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429738 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -101.989 Base-Backbone interact. energy: -1.919 local terms energy: -109.222128 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -335.574463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.574463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574463 (E_RNA) where: Base-Base interactions energy: -217.528 where: short stacking energy: -112.014 Base-Backbone interact. energy: -0.009 local terms energy: -118.037962 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -294.694947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.694947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.694947 (E_RNA) where: Base-Base interactions energy: -203.046 where: short stacking energy: -72.216 Base-Backbone interact. energy: -1.440 local terms energy: -90.209128 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -189.951428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.951428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.951428 (E_RNA) where: Base-Base interactions energy: -111.052 where: short stacking energy: -51.637 Base-Backbone interact. energy: -0.511 local terms energy: -78.387962 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -262.532050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.532050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.532050 (E_RNA) where: Base-Base interactions energy: -168.313 where: short stacking energy: -83.209 Base-Backbone interact. energy: -0.265 local terms energy: -93.954590 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -124.204129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.204129 (E_RNA) where: Base-Base interactions energy: -52.960 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.212 local terms energy: -71.032072 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -5.542 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: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -146.048484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.048484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.048484 (E_RNA) where: Base-Base interactions energy: -69.765 where: short stacking energy: -47.785 Base-Backbone interact. energy: -0.355 local terms energy: -75.927810 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -367.437215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.437215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437215 (E_RNA) where: Base-Base interactions energy: -250.039 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.027 local terms energy: -117.371021 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -368.583680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.583680 (E_RNA) where: Base-Base interactions energy: -243.002 where: short stacking energy: -114.807 Base-Backbone interact. energy: 0.070 local terms energy: -125.652192 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -343.079133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.079133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.079133 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -97.799 Base-Backbone interact. energy: -0.031 local terms energy: -117.359414 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -339.062413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.062413 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.053 local terms energy: -120.771308 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -305.145501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.145501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.145501 (E_RNA) where: Base-Base interactions energy: -209.337 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.994 local terms energy: -94.814621 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -312.331711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.331711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.331711 (E_RNA) where: Base-Base interactions energy: -196.539 where: short stacking energy: -107.402 Base-Backbone interact. energy: -0.542 local terms energy: -115.249866 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.086 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -259.246161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.246161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.246161 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.186 local terms energy: -94.862555 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -223.090139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.090139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.090139 (E_RNA) where: Base-Base interactions energy: -134.056 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.197 local terms energy: -88.836592 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -153.551244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.551244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.551244 (E_RNA) where: Base-Base interactions energy: -81.973 where: short stacking energy: -53.447 Base-Backbone interact. energy: 2.025 local terms energy: -73.602482 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -125.848966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.848966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.848966 (E_RNA) where: Base-Base interactions energy: -56.573 where: short stacking energy: -52.664 Base-Backbone interact. energy: -0.100 local terms energy: -69.175745 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -4.976 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -367.287145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287145 (E_RNA) where: Base-Base interactions energy: -240.083 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.001 local terms energy: -127.203459 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -34.063 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -364.173801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.173801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.173801 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.746 local terms energy: -112.529261 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -345.964749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.964749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.964749 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -106.874 Base-Backbone interact. energy: -0.077 local terms energy: -113.202151 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -331.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.498781 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.154 local terms energy: -114.027158 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -302.736375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.736375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736375 (E_RNA) where: Base-Base interactions energy: -201.692 where: short stacking energy: -79.331 Base-Backbone interact. energy: -2.294 local terms energy: -98.750097 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -21.461 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -315.661475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661475 (E_RNA) where: Base-Base interactions energy: -204.193 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.290 local terms energy: -111.178302 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -268.923295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.923295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.923295 (E_RNA) where: Base-Base interactions energy: -169.122 where: short stacking energy: -81.184 Base-Backbone interact. energy: -1.297 local terms energy: -98.504098 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -205.199311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.199311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.199311 (E_RNA) where: Base-Base interactions energy: -119.786 where: short stacking energy: -59.560 Base-Backbone interact. energy: -0.120 local terms energy: -85.292845 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -155.059990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.059990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.059990 (E_RNA) where: Base-Base interactions energy: -82.999 where: short stacking energy: -46.212 Base-Backbone interact. energy: -1.119 local terms energy: -70.942532 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -111.883196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.883196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.883196 (E_RNA) where: Base-Base interactions energy: -38.628 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.298 local terms energy: -72.957185 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -377.273267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.273267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.273267 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.039 local terms energy: -124.369909 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -38.266 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -354.503419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.503419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.503419 (E_RNA) where: Base-Base interactions energy: -235.719 where: short stacking energy: -107.427 Base-Backbone interact. energy: -0.258 local terms energy: -118.525881 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -335.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.036417 (E_RNA) where: Base-Base interactions energy: -223.921 where: short stacking energy: -98.785 Base-Backbone interact. energy: 0.869 local terms energy: -111.984693 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -342.534754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.534754 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -104.624 Base-Backbone interact. energy: 0.778 local terms energy: -110.900360 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -13.404 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -299.741057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.741057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.741057 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.405 local terms energy: -95.562446 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -10.053 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -296.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250938 (E_RNA) where: Base-Base interactions energy: -192.743 where: short stacking energy: -96.512 Base-Backbone interact. energy: -0.058 local terms energy: -103.450293 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -266.620328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.620328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.620328 (E_RNA) where: Base-Base interactions energy: -175.441 where: short stacking energy: -87.769 Base-Backbone interact. energy: -0.052 local terms energy: -91.127167 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -259.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.225928 (E_RNA) where: Base-Base interactions energy: -170.798 where: short stacking energy: -85.892 Base-Backbone interact. energy: -0.305 local terms energy: -88.122483 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -155.939670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.939670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.939670 (E_RNA) where: Base-Base interactions energy: -82.112 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.261 local terms energy: -73.565942 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -115.976255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.976255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.976255 (E_RNA) where: Base-Base interactions energy: -47.720 where: short stacking energy: -39.190 Base-Backbone interact. energy: -0.526 local terms energy: -67.731082 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -371.836249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.836249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.836249 (E_RNA) where: Base-Base interactions energy: -243.255 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.254 local terms energy: -128.326885 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -348.340219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.340219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.340219 (E_RNA) where: Base-Base interactions energy: -233.821 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.323 local terms energy: -114.195374 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -33.895 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: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -345.171223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.171223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.171223 (E_RNA) where: Base-Base interactions energy: -227.687 where: short stacking energy: -103.213 Base-Backbone interact. energy: -0.333 local terms energy: -117.150968 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -31.811 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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -322.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.503935 (E_RNA) where: Base-Base interactions energy: -218.029 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.310 local terms energy: -104.164762 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -15.471 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: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -305.701723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.701723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.701723 (E_RNA) where: Base-Base interactions energy: -203.021 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.186 local terms energy: -102.494809 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -23.692 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -285.745509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.745509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.745509 (E_RNA) where: Base-Base interactions energy: -178.795 where: short stacking energy: -93.469 Base-Backbone interact. energy: -0.470 local terms energy: -106.481003 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -298.726053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.726053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.726053 (E_RNA) where: Base-Base interactions energy: -189.376 where: short stacking energy: -101.398 Base-Backbone interact. energy: 0.267 local terms energy: -109.617528 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -277.814958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.814958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.814958 (E_RNA) where: Base-Base interactions energy: -176.885 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.605 local terms energy: -100.325339 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -122.079493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.079493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.079493 (E_RNA) where: Base-Base interactions energy: -44.263 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.143 local terms energy: -77.673656 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -111.180502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.180502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.180502 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.215 local terms energy: -71.323547 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -353.986131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.986131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.986131 (E_RNA) where: Base-Base interactions energy: -239.598 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.012 local terms energy: -114.376725 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -34.215 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: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -375.379555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.379555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.379555 (E_RNA) where: Base-Base interactions energy: -244.750 where: short stacking energy: -121.921 Base-Backbone interact. energy: 0.256 local terms energy: -130.885667 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -342.291593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.291593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.291593 (E_RNA) where: Base-Base interactions energy: -227.101 where: short stacking energy: -101.163 Base-Backbone interact. energy: -0.334 local terms energy: -114.856474 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -352.174258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.174258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.174258 (E_RNA) where: Base-Base interactions energy: -239.186 where: short stacking energy: -109.985 Base-Backbone interact. energy: 0.480 local terms energy: -113.467538 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -302.629239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.629239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.629239 (E_RNA) where: Base-Base interactions energy: -199.545 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.191 local terms energy: -102.893250 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -16.576 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -273.903987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.903987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.903987 (E_RNA) where: Base-Base interactions energy: -176.591 where: short stacking energy: -88.476 Base-Backbone interact. energy: 0.752 local terms energy: -98.064748 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -293.692660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.692660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.692660 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -102.887 Base-Backbone interact. energy: -1.975 local terms energy: -97.722393 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -25.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -264.822237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.822237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.822237 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.338 local terms energy: -89.786180 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -23.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -130.886831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.886831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.886831 (E_RNA) where: Base-Base interactions energy: -61.842 where: short stacking energy: -48.272 Base-Backbone interact. energy: -0.185 local terms energy: -68.859371 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -112.397976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.397976 (E_RNA) where: Base-Base interactions energy: -49.520 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.467 local terms energy: -62.410672 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -10.864 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -350.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.398041 (E_RNA) where: Base-Base interactions energy: -232.016 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.278 local terms energy: -118.104155 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -32.508 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -359.904896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.904896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904896 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -116.698 Base-Backbone interact. energy: -0.582 local terms energy: -115.019470 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -336.429359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.429359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.429359 (E_RNA) where: Base-Base interactions energy: -228.960 where: short stacking energy: -101.482 Base-Backbone interact. energy: -0.128 local terms energy: -107.340779 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -30.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -363.281233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281233 (E_RNA) where: Base-Base interactions energy: -248.303 where: short stacking energy: -107.241 Base-Backbone interact. energy: 0.216 local terms energy: -115.194246 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.941 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: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -306.486263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.486263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.486263 (E_RNA) where: Base-Base interactions energy: -198.339 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.652 local terms energy: -107.495547 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -286.018327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.018327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.018327 (E_RNA) where: Base-Base interactions energy: -185.427 where: short stacking energy: -88.490 Base-Backbone interact. energy: -0.037 local terms energy: -100.554457 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -270.133958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.133958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133958 (E_RNA) where: Base-Base interactions energy: -175.545 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.140 local terms energy: -94.448530 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -268.039808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.039808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.039808 (E_RNA) where: Base-Base interactions energy: -171.898 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.273 local terms energy: -95.868822 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -120.771233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.771233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.771233 (E_RNA) where: Base-Base interactions energy: -41.215 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.503 local terms energy: -79.053334 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -15.200 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: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -104.037906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.037906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.037906 (E_RNA) where: Base-Base interactions energy: -46.303 where: short stacking energy: -38.694 Base-Backbone interact. energy: 0.739 local terms energy: -58.474140 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: 6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -373.966376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.966376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966376 (E_RNA) where: Base-Base interactions energy: -247.460 where: short stacking energy: -114.929 Base-Backbone interact. energy: -1.125 local terms energy: -125.381363 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -345.268752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.268752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.268752 (E_RNA) where: Base-Base interactions energy: -243.887 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.457 local terms energy: -100.924854 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -353.340137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.340137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.340137 (E_RNA) where: Base-Base interactions energy: -251.388 where: short stacking energy: -110.852 Base-Backbone interact. energy: -0.638 local terms energy: -101.313268 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -342.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.874947 (E_RNA) where: Base-Base interactions energy: -230.444 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.451 local terms energy: -111.979800 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -307.122728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122728 (E_RNA) where: Base-Base interactions energy: -205.013 where: short stacking energy: -92.783 Base-Backbone interact. energy: -1.221 local terms energy: -100.889115 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -315.690414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.690414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.690414 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.171 local terms energy: -111.408376 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -34.537 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -265.634229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.634229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.634229 (E_RNA) where: Base-Base interactions energy: -171.496 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.852 local terms energy: -93.286178 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -11.384 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: 36 Temperature: 1.250000 Total energy: -258.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.594836 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.705 local terms energy: -94.884268 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -140.641430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.641430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.641430 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.433 local terms energy: -65.620037 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: 0.156 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -103.903158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.903158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.903158 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -31.029 Base-Backbone interact. energy: -0.381 local terms energy: -71.438130 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: 0.029 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -369.673634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.673634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.673634 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.035 local terms energy: -125.260825 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.729 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -355.506284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.506284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.506284 (E_RNA) where: Base-Base interactions energy: -243.471 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.403 local terms energy: -111.632180 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -351.131571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.131571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.131571 (E_RNA) where: Base-Base interactions energy: -234.356 where: short stacking energy: -104.353 Base-Backbone interact. energy: -0.984 local terms energy: -115.791279 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -31.746 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: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -335.651275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.651275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.651275 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -98.878 Base-Backbone interact. energy: 0.261 local terms energy: -109.514679 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -292.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.224079 (E_RNA) where: Base-Base interactions energy: -194.535 where: short stacking energy: -84.695 Base-Backbone interact. energy: -1.510 local terms energy: -96.178952 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -19.424 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -267.182721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.182721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.182721 (E_RNA) where: Base-Base interactions energy: -168.172 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.207 local terms energy: -98.803669 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -300.073345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.073345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.073345 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.280 local terms energy: -102.462282 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -30.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -276.204894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.204894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.204894 (E_RNA) where: Base-Base interactions energy: -177.940 where: short stacking energy: -80.257 Base-Backbone interact. energy: -0.006 local terms energy: -98.258876 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -6.191 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: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -127.496458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.496458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.496458 (E_RNA) where: Base-Base interactions energy: -58.860 where: short stacking energy: -34.921 Base-Backbone interact. energy: 0.546 local terms energy: -69.182334 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -4.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -114.352565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.352565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.352565 (E_RNA) where: Base-Base interactions energy: -39.444 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.271 local terms energy: -74.637346 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -360.411132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.411132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.411132 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -110.920 Base-Backbone interact. energy: -1.225 local terms energy: -113.948159 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -30.145 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -361.377895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.377895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.377895 (E_RNA) where: Base-Base interactions energy: -241.543 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.216 local terms energy: -119.618946 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -32.956 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: 38 Temperature: 1.000000 Total energy: -345.923376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923376 (E_RNA) where: Base-Base interactions energy: -224.987 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.002 local terms energy: -120.934470 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -333.605928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.605928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.605928 (E_RNA) where: Base-Base interactions energy: -228.534 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.440 local terms energy: -104.631734 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -286.700416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.700416 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -85.107 Base-Backbone interact. energy: -1.057 local terms energy: -92.860036 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -270.340800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.340800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.340800 (E_RNA) where: Base-Base interactions energy: -179.862 where: short stacking energy: -88.386 Base-Backbone interact. energy: 4.231 local terms energy: -94.709901 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -18.980 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -310.507407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.507407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.507407 (E_RNA) where: Base-Base interactions energy: -203.135 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.376 local terms energy: -106.995568 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -12.572 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -272.477516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.477516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.477516 (E_RNA) where: Base-Base interactions energy: -175.821 where: short stacking energy: -84.387 Base-Backbone interact. energy: 0.435 local terms energy: -97.091644 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -120.635904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.635904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.635904 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -32.833 Base-Backbone interact. energy: 0.169 local terms energy: -62.065264 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -121.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.975498 (E_RNA) where: Base-Base interactions energy: -53.902 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.236 local terms energy: -67.836929 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -372.846467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846467 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -105.749 Base-Backbone interact. energy: -0.229 local terms energy: -123.904186 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -361.446373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.446373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.446373 (E_RNA) where: Base-Base interactions energy: -243.780 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.131 local terms energy: -117.535628 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -33.300 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -366.912957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.912957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.912957 (E_RNA) where: Base-Base interactions energy: -247.652 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.058 local terms energy: -119.203454 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -335.586391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.586391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.586391 (E_RNA) where: Base-Base interactions energy: -236.662 where: short stacking energy: -108.505 Base-Backbone interact. energy: 0.950 local terms energy: -99.873922 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -13.079 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -303.524955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524955 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -79.222 Base-Backbone interact. energy: -0.153 local terms energy: -92.925031 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.908 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -303.478388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.478388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478388 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -105.606 Base-Backbone interact. energy: 0.147 local terms energy: -109.916716 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -12.857 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -268.708983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.708983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.708983 (E_RNA) where: Base-Base interactions energy: -161.391 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.771 local terms energy: -106.547056 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -260.467609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.467609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.467609 (E_RNA) where: Base-Base interactions energy: -167.688 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.914 local terms energy: -91.864842 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.376 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: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -114.858471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.858471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.858471 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -36.127 Base-Backbone interact. energy: 0.264 local terms energy: -69.154055 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 4.105 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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -117.713333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.713333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.713333 (E_RNA) where: Base-Base interactions energy: -50.199 where: short stacking energy: -43.257 Base-Backbone interact. energy: 0.766 local terms energy: -68.280922 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -360.447614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.447614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.447614 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.018 local terms energy: -116.540224 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -366.195724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.195724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.195724 (E_RNA) where: Base-Base interactions energy: -251.348 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.219 local terms energy: -114.629085 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.588 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -352.558410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.558410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.558410 (E_RNA) where: Base-Base interactions energy: -238.428 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.003 local terms energy: -114.126940 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.919 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -344.037211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.037211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.037211 (E_RNA) where: Base-Base interactions energy: -236.811 where: short stacking energy: -112.626 Base-Backbone interact. energy: -0.120 local terms energy: -107.106273 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -32.835 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -313.666694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.666694 (E_RNA) where: Base-Base interactions energy: -201.791 where: short stacking energy: -97.525 Base-Backbone interact. energy: -0.009 local terms energy: -111.865813 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -288.112489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.112489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.112489 (E_RNA) where: Base-Base interactions energy: -201.719 where: short stacking energy: -79.037 Base-Backbone interact. energy: -0.746 local terms energy: -85.647153 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -286.432679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.432679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.432679 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.419 local terms energy: -105.874221 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -264.251038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.251038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.251038 (E_RNA) where: Base-Base interactions energy: -164.810 where: short stacking energy: -81.315 Base-Backbone interact. energy: -0.144 local terms energy: -99.297801 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -20.219 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -149.242679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.242679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.242679 (E_RNA) where: Base-Base interactions energy: -74.706 where: short stacking energy: -34.648 Base-Backbone interact. energy: 0.166 local terms energy: -74.702617 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -115.834878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.834878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.834878 (E_RNA) where: Base-Base interactions energy: -58.205 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.373 local terms energy: -57.257739 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -365.923174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923174 (E_RNA) where: Base-Base interactions energy: -244.038 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.018 local terms energy: -121.866570 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -35.817 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: 41 Temperature: 0.950000 Total energy: -377.058735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.058735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.058735 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -113.064 Base-Backbone interact. energy: -0.090 local terms energy: -119.002317 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -355.472656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.472656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.472656 (E_RNA) where: Base-Base interactions energy: -240.227 where: short stacking energy: -114.415 Base-Backbone interact. energy: -1.801 local terms energy: -113.444959 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -316.651878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.651878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.651878 (E_RNA) where: Base-Base interactions energy: -209.581 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.245 local terms energy: -106.825872 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -323.292110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292110 (E_RNA) where: Base-Base interactions energy: -217.714 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.395 local terms energy: -105.183730 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -315.688193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.688193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.688193 (E_RNA) where: Base-Base interactions energy: -208.692 where: short stacking energy: -82.771 Base-Backbone interact. energy: -0.062 local terms energy: -106.933751 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -21.659 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -277.511585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511585 (E_RNA) where: Base-Base interactions energy: -180.150 where: short stacking energy: -85.441 Base-Backbone interact. energy: -0.476 local terms energy: -96.885715 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -18.953 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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -263.566542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.566542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566542 (E_RNA) where: Base-Base interactions energy: -179.363 where: short stacking energy: -81.629 Base-Backbone interact. energy: -0.882 local terms energy: -83.321363 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -138.093470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.093470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.093470 (E_RNA) where: Base-Base interactions energy: -65.553 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.901 local terms energy: -71.639429 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -112.627056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.627056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.627056 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -34.044 Base-Backbone interact. energy: -1.403 local terms energy: -67.362148 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: 5.613 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -379.029406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029406 (E_RNA) where: Base-Base interactions energy: -248.459 where: short stacking energy: -121.204 Base-Backbone interact. energy: -1.763 local terms energy: -128.808018 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -32.438 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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -362.015406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.015406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.015406 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -115.685 Base-Backbone interact. energy: -0.135 local terms energy: -120.541853 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -32.993 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -345.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.168876 (E_RNA) where: Base-Base interactions energy: -236.708 where: short stacking energy: -110.511 Base-Backbone interact. energy: -1.271 local terms energy: -107.189400 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -327.365013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.365013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.365013 (E_RNA) where: Base-Base interactions energy: -223.346 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.082 local terms energy: -103.937222 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -29.626 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -330.046210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.046210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.046210 (E_RNA) where: Base-Base interactions energy: -219.238 where: short stacking energy: -95.180 Base-Backbone interact. energy: 0.263 local terms energy: -111.071544 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -288.933392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.933392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.933392 (E_RNA) where: Base-Base interactions energy: -201.298 where: short stacking energy: -73.045 Base-Backbone interact. energy: -0.822 local terms energy: -86.813360 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -277.380398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.380398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.380398 (E_RNA) where: Base-Base interactions energy: -181.084 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.300 local terms energy: -95.996418 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -260.009019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.009019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.009019 (E_RNA) where: Base-Base interactions energy: -170.674 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.313 local terms energy: -89.022222 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -140.765360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.765360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.765360 (E_RNA) where: Base-Base interactions energy: -61.500 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.298 local terms energy: -78.967180 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -109.609173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.609173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.609173 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -36.950 Base-Backbone interact. energy: 0.547 local terms energy: -64.227838 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: 0.019 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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -371.576759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.576759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.576759 (E_RNA) where: Base-Base interactions energy: -253.840 where: short stacking energy: -107.381 Base-Backbone interact. energy: -0.103 local terms energy: -117.633545 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -358.564423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.564423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.564423 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -108.918 Base-Backbone interact. energy: -0.054 local terms energy: -122.099423 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -354.583147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.583147 (E_RNA) where: Base-Base interactions energy: -232.612 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.007 local terms energy: -121.964184 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -36.397 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -336.135215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.135215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.135215 (E_RNA) where: Base-Base interactions energy: -220.096 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.474 local terms energy: -115.565244 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -344.792388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.792388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.792388 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -120.943 Base-Backbone interact. energy: -0.356 local terms energy: -116.158368 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -16.585 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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -302.830571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.830571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.830571 (E_RNA) where: Base-Base interactions energy: -204.030 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.821 local terms energy: -97.979648 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -273.694830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.694830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.694830 (E_RNA) where: Base-Base interactions energy: -166.360 where: short stacking energy: -75.874 Base-Backbone interact. energy: -0.219 local terms energy: -107.115191 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -19.989 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -259.063788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.063788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.063788 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.160 local terms energy: -92.429051 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -11.734 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -131.792165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.792165 (E_RNA) where: Base-Base interactions energy: -52.099 where: short stacking energy: -47.341 Base-Backbone interact. energy: 0.092 local terms energy: -79.785020 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -125.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.137659 (E_RNA) where: Base-Base interactions energy: -41.968 where: short stacking energy: -32.089 Base-Backbone interact. energy: -1.050 local terms energy: -82.119937 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -363.734044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.734044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.734044 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.114 local terms energy: -119.679863 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -34.742 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: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -365.050696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.050696 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -119.900 Base-Backbone interact. energy: 0.316 local terms energy: -125.078188 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -350.139707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.139707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.139707 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.140 local terms energy: -118.553877 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.439 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: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -335.486879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.486879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.486879 (E_RNA) where: Base-Base interactions energy: -222.610 where: short stacking energy: -103.550 Base-Backbone interact. energy: -0.196 local terms energy: -112.681083 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -299.653157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.653157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.653157 (E_RNA) where: Base-Base interactions energy: -197.915 where: short stacking energy: -76.596 Base-Backbone interact. energy: -0.815 local terms energy: -100.922778 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -16.501 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -346.189279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189279 (E_RNA) where: Base-Base interactions energy: -231.273 where: short stacking energy: -108.324 Base-Backbone interact. energy: -0.171 local terms energy: -114.745383 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -32.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -280.882764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.882764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.882764 (E_RNA) where: Base-Base interactions energy: -184.032 where: short stacking energy: -93.626 Base-Backbone interact. energy: -0.639 local terms energy: -96.211585 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -264.915395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.915395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.915395 (E_RNA) where: Base-Base interactions energy: -160.294 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.249 local terms energy: -104.372781 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -130.258631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.258631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.258631 (E_RNA) where: Base-Base interactions energy: -62.109 where: short stacking energy: -31.435 Base-Backbone interact. energy: -0.944 local terms energy: -67.205676 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: 3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -105.803434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.803434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.803434 (E_RNA) where: Base-Base interactions energy: -47.420 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.443 local terms energy: -57.941316 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -2.384 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: 45 Temperature: 0.900000 Total energy: -367.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.982129 (E_RNA) where: Base-Base interactions energy: -250.207 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.733 local terms energy: -117.042136 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -364.200366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.200366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.200366 (E_RNA) where: Base-Base interactions energy: -250.770 where: short stacking energy: -109.322 Base-Backbone interact. energy: -0.112 local terms energy: -113.318428 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -347.220363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.220363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.220363 (E_RNA) where: Base-Base interactions energy: -230.350 where: short stacking energy: -112.306 Base-Backbone interact. energy: 0.411 local terms energy: -117.281370 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -18.995 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -305.099098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.099098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.099098 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.316 local terms energy: -97.386403 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -20.238 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -319.868207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.868207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.868207 (E_RNA) where: Base-Base interactions energy: -222.438 where: short stacking energy: -99.395 Base-Backbone interact. energy: -0.518 local terms energy: -96.912686 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -332.154496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.154496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.154496 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -117.923 Base-Backbone interact. energy: -0.937 local terms energy: -98.805729 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -277.474735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.474735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474735 (E_RNA) where: Base-Base interactions energy: -183.090 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.647 local terms energy: -93.738063 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -23.288 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -289.144272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.144272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.144272 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.437 local terms energy: -100.799716 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.327 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: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -133.883889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.883889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.883889 (E_RNA) where: Base-Base interactions energy: -63.997 where: short stacking energy: -32.740 Base-Backbone interact. energy: -0.427 local terms energy: -69.459662 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -6.373 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -149.352223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.352223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.352223 (E_RNA) where: Base-Base interactions energy: -75.123 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.739 local terms energy: -73.489313 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -379.020601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020601 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -125.416 Base-Backbone interact. energy: -0.795 local terms energy: -119.417132 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -36.096 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: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -359.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.601613 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.017 local terms energy: -125.975101 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -313.230352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.230352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.230352 (E_RNA) where: Base-Base interactions energy: -204.840 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.128 local terms energy: -108.262516 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -315.882720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.882720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.882720 (E_RNA) where: Base-Base interactions energy: -213.264 where: short stacking energy: -82.678 Base-Backbone interact. energy: -0.827 local terms energy: -101.791836 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -350.025099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.025099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.025099 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.803 local terms energy: -120.111203 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.889 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -316.249311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.249311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.249311 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -96.263 Base-Backbone interact. energy: 4.440 local terms energy: -107.279945 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -282.752203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.752203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.752203 (E_RNA) where: Base-Base interactions energy: -186.141 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.003 local terms energy: -96.608098 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -269.975564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.975564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.975564 (E_RNA) where: Base-Base interactions energy: -185.305 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.119 local terms energy: -84.552204 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -181.267929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.267929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.267929 (E_RNA) where: Base-Base interactions energy: -89.539 where: short stacking energy: -68.876 Base-Backbone interact. energy: -0.075 local terms energy: -91.654217 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -106.039657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.039657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.039657 (E_RNA) where: Base-Base interactions energy: -53.740 where: short stacking energy: -49.792 Base-Backbone interact. energy: 0.168 local terms energy: -52.468430 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -5.573 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -372.860916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.860916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860916 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.389 local terms energy: -117.308841 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -357.395994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.395994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.395994 (E_RNA) where: Base-Base interactions energy: -243.341 where: short stacking energy: -121.108 Base-Backbone interact. energy: 1.312 local terms energy: -115.366902 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -307.234703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.234703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.234703 (E_RNA) where: Base-Base interactions energy: -217.896 where: short stacking energy: -95.895 Base-Backbone interact. energy: 3.892 local terms energy: -93.230577 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -19.345 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -349.502244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.502244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502244 (E_RNA) where: Base-Base interactions energy: -235.487 where: short stacking energy: -110.001 Base-Backbone interact. energy: -0.377 local terms energy: -113.638356 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -311.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.329282 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -86.395 Base-Backbone interact. energy: -1.354 local terms energy: -95.645665 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -291.923541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.923541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923541 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -96.192 Base-Backbone interact. energy: 0.021 local terms energy: -101.126017 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.385 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: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -290.425313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.425313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.425313 (E_RNA) where: Base-Base interactions energy: -193.705 where: short stacking energy: -79.712 Base-Backbone interact. energy: -1.002 local terms energy: -95.717952 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -255.799814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.799814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799814 (E_RNA) where: Base-Base interactions energy: -167.336 where: short stacking energy: -73.174 Base-Backbone interact. energy: 0.861 local terms energy: -89.325058 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -147.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.287779 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -57.704 Base-Backbone interact. energy: -0.121 local terms energy: -62.427744 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: 2.917 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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -107.391877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.391877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.391877 (E_RNA) where: Base-Base interactions energy: -37.903 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.495 local terms energy: -68.993828 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -361.701429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.701429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.701429 (E_RNA) where: Base-Base interactions energy: -239.641 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.161 local terms energy: -121.899379 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -362.503757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.503757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.503757 (E_RNA) where: Base-Base interactions energy: -244.090 where: short stacking energy: -118.061 Base-Backbone interact. energy: -1.463 local terms energy: -116.951232 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -357.741295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.741295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.741295 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.421 local terms energy: -122.705229 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -320.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.028296 (E_RNA) where: Base-Base interactions energy: -219.530 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.206 local terms energy: -100.292248 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -319.805943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.805943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.805943 (E_RNA) where: Base-Base interactions energy: -216.905 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.410 local terms energy: -102.490896 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -274.747690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.747690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.747690 (E_RNA) where: Base-Base interactions energy: -166.474 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.858 local terms energy: -107.416290 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -303.268244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.268244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.268244 (E_RNA) where: Base-Base interactions energy: -215.574 where: short stacking energy: -83.826 Base-Backbone interact. energy: 0.963 local terms energy: -88.657319 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -250.643651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.643651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.643651 (E_RNA) where: Base-Base interactions energy: -155.034 where: short stacking energy: -77.893 Base-Backbone interact. energy: -0.519 local terms energy: -95.090795 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -18.844 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -122.522033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522033 (E_RNA) where: Base-Base interactions energy: -41.979 where: short stacking energy: -38.363 Base-Backbone interact. energy: 0.078 local terms energy: -80.620582 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -109.089387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.089387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.089387 (E_RNA) where: Base-Base interactions energy: -37.015 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.236 local terms energy: -71.838478 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -1.715 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: 49 Temperature: 0.900000 Total energy: -364.482157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482157 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.167 local terms energy: -119.707532 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -358.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.694808 (E_RNA) where: Base-Base interactions energy: -233.129 where: short stacking energy: -120.122 Base-Backbone interact. energy: -1.936 local terms energy: -123.630017 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -351.710790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.710790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.710790 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.329 local terms energy: -116.268468 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -30.294 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -330.580666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.580666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.580666 (E_RNA) where: Base-Base interactions energy: -216.900 where: short stacking energy: -99.101 Base-Backbone interact. energy: -0.111 local terms energy: -113.570170 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -294.530516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.530516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.530516 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.424 local terms energy: -102.947806 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -327.800903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.800903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800903 (E_RNA) where: Base-Base interactions energy: -213.595 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.073 local terms energy: -114.132643 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -281.066156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.066156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066156 (E_RNA) where: Base-Base interactions energy: -174.915 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.220 local terms energy: -105.931258 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -216.040318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.040318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.040318 (E_RNA) where: Base-Base interactions energy: -138.007 where: short stacking energy: -60.893 Base-Backbone interact. energy: -0.452 local terms energy: -77.580474 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -141.823460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.823460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.823460 (E_RNA) where: Base-Base interactions energy: -61.385 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.176 local terms energy: -80.263366 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -10.719 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -115.141995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.141995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.141995 (E_RNA) where: Base-Base interactions energy: -51.081 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.327 local terms energy: -63.734397 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -4.530 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -361.944076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.944076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.944076 (E_RNA) where: Base-Base interactions energy: -238.010 where: short stacking energy: -117.759 Base-Backbone interact. energy: 0.293 local terms energy: -124.226217 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -369.219464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.219464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.219464 (E_RNA) where: Base-Base interactions energy: -246.834 where: short stacking energy: -119.013 Base-Backbone interact. energy: -0.981 local terms energy: -121.404659 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -31.752 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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -351.457455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.457455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.457455 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.322 local terms energy: -109.304694 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -319.798267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.798267 (E_RNA) where: Base-Base interactions energy: -215.224 where: short stacking energy: -98.599 Base-Backbone interact. energy: -0.942 local terms energy: -103.632157 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -13.118 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: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -326.269579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.269579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.269579 (E_RNA) where: Base-Base interactions energy: -218.956 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.070 local terms energy: -107.243871 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -19.024 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -287.415113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.415113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.415113 (E_RNA) where: Base-Base interactions energy: -194.210 where: short stacking energy: -77.619 Base-Backbone interact. energy: -0.501 local terms energy: -92.703790 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -16.867 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -280.213883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.213883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.213883 (E_RNA) where: Base-Base interactions energy: -177.242 where: short stacking energy: -91.151 Base-Backbone interact. energy: -1.143 local terms energy: -101.828524 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -11.317 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -267.618379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.618379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.618379 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.236 local terms energy: -94.315650 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -156.218908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.218908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.218908 (E_RNA) where: Base-Base interactions energy: -84.059 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.910 local terms energy: -71.249637 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -10.282 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -129.627289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.627289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.627289 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -43.165 Base-Backbone interact. energy: -0.192 local terms energy: -63.255455 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -365.865012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.865012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865012 (E_RNA) where: Base-Base interactions energy: -243.815 where: short stacking energy: -126.208 Base-Backbone interact. energy: -0.301 local terms energy: -121.749243 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -32.012 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -360.362062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.362062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.362062 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -117.464 Base-Backbone interact. energy: 0.118 local terms energy: -116.880551 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -31.597 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -342.539819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.539819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.539819 (E_RNA) where: Base-Base interactions energy: -231.408 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.026 local terms energy: -111.106400 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -329.588441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.588441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.588441 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.305 local terms energy: -106.077524 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -13.888 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -327.423871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.423871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.423871 (E_RNA) where: Base-Base interactions energy: -218.854 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.041 local terms energy: -108.528876 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -288.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.958097 (E_RNA) where: Base-Base interactions energy: -198.993 where: short stacking energy: -85.011 Base-Backbone interact. energy: -0.759 local terms energy: -89.206042 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -22.010 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: 51 Temperature: 1.200000 Total energy: -283.936964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.936964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.936964 (E_RNA) where: Base-Base interactions energy: -192.509 where: short stacking energy: -85.113 Base-Backbone interact. energy: -0.723 local terms energy: -90.704849 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -262.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.852820 (E_RNA) where: Base-Base interactions energy: -169.267 where: short stacking energy: -71.889 Base-Backbone interact. energy: 0.229 local terms energy: -93.815191 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -10.627 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -170.091622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.091622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.091622 (E_RNA) where: Base-Base interactions energy: -100.962 where: short stacking energy: -56.851 Base-Backbone interact. energy: 0.216 local terms energy: -69.345504 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -102.774010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.774010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.774010 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -28.161 Base-Backbone interact. energy: 0.595 local terms energy: -68.013097 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: 2.947 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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -367.404679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.404679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.404679 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.050 local terms energy: -123.486999 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.428 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -361.361801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.361801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361801 (E_RNA) where: Base-Base interactions energy: -246.850 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.318 local terms energy: -114.193736 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -342.020862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.020862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.020862 (E_RNA) where: Base-Base interactions energy: -233.902 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.178 local terms energy: -107.941243 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -349.723292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.723292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.723292 (E_RNA) where: Base-Base interactions energy: -231.905 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.783 local terms energy: -117.034674 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -29.797 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: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -296.442274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.442274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.442274 (E_RNA) where: Base-Base interactions energy: -199.408 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.026 local terms energy: -97.008430 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -15.573 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -304.991287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.991287 (E_RNA) where: Base-Base interactions energy: -207.765 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.274 local terms energy: -96.952258 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.250 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -301.505866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.505866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.505866 (E_RNA) where: Base-Base interactions energy: -201.004 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.942 local terms energy: -99.559581 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -9.863 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -270.622407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.622407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.622407 (E_RNA) where: Base-Base interactions energy: -170.595 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.774 local terms energy: -99.253780 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -124.310351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.310351 (E_RNA) where: Base-Base interactions energy: -53.933 where: short stacking energy: -36.721 Base-Backbone interact. energy: 2.452 local terms energy: -72.829325 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -122.502698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.502698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.502698 (E_RNA) where: Base-Base interactions energy: -56.057 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.289 local terms energy: -66.156226 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -367.612835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.612835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.612835 (E_RNA) where: Base-Base interactions energy: -245.058 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.118 local terms energy: -122.436935 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -362.279759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279759 (E_RNA) where: Base-Base interactions energy: -247.337 where: short stacking energy: -121.434 Base-Backbone interact. energy: 2.002 local terms energy: -116.944842 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -34.942 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: 53 Temperature: 1.000000 Total energy: -345.458713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458713 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -100.663 Base-Backbone interact. energy: 0.983 local terms energy: -114.729122 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -15.246 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -341.979455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.979455 (E_RNA) where: Base-Base interactions energy: -234.655 where: short stacking energy: -102.209 Base-Backbone interact. energy: -0.372 local terms energy: -106.952381 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -27.142 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: 53 Temperature: 1.100000 Total energy: -291.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.180740 (E_RNA) where: Base-Base interactions energy: -198.887 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.453 local terms energy: -91.840886 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -310.715367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.715367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.715367 (E_RNA) where: Base-Base interactions energy: -210.554 where: short stacking energy: -91.112 Base-Backbone interact. energy: -0.110 local terms energy: -100.051361 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -29.411 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -310.331118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.331118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.331118 (E_RNA) where: Base-Base interactions energy: -216.777 where: short stacking energy: -107.199 Base-Backbone interact. energy: -0.038 local terms energy: -93.515556 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -265.834289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.834289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.834289 (E_RNA) where: Base-Base interactions energy: -171.746 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.106 local terms energy: -93.981731 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -17.314 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -139.785069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.785069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.785069 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.651 local terms energy: -74.242793 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -117.391203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.391203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.391203 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.234 local terms energy: -68.105990 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: 2.537 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -368.758108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.758108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.758108 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.348 local terms energy: -120.370457 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -30.978 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: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -365.474220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.474220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474220 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.245 local terms energy: -120.949841 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -36.322 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -351.466229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.466229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.466229 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -109.514 Base-Backbone interact. energy: 0.136 local terms energy: -116.101403 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -343.754174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.754174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.754174 (E_RNA) where: Base-Base interactions energy: -232.985 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.296 local terms energy: -110.472701 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -320.874398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.874398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.874398 (E_RNA) where: Base-Base interactions energy: -206.582 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.086 local terms energy: -114.206572 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -295.653406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.653406 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.379 local terms energy: -89.396787 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -279.839817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.839817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.839817 (E_RNA) where: Base-Base interactions energy: -185.605 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.158 local terms energy: -94.077311 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -305.853582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.853582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.853582 (E_RNA) where: Base-Base interactions energy: -205.454 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.637 local terms energy: -99.762904 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -31.621 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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -114.445708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.445708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.445708 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -33.938 Base-Backbone interact. energy: -0.316 local terms energy: -72.512843 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -117.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.370973 (E_RNA) where: Base-Base interactions energy: -40.488 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.385 local terms energy: -76.497952 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -381.085930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.085930 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.314 local terms energy: -118.621276 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -30.529 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: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -368.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.956663 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.299 local terms energy: -110.840235 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -339.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.930612 (E_RNA) where: Base-Base interactions energy: -234.433 where: short stacking energy: -107.255 Base-Backbone interact. energy: 0.247 local terms energy: -105.744378 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -348.808598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.808598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.808598 (E_RNA) where: Base-Base interactions energy: -225.432 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.420 local terms energy: -122.956531 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -311.099596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.099596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099596 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -89.839 Base-Backbone interact. energy: -0.539 local terms energy: -96.860476 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -291.708301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.708301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.708301 (E_RNA) where: Base-Base interactions energy: -204.412 where: short stacking energy: -84.179 Base-Backbone interact. energy: -0.346 local terms energy: -86.950357 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -14.842 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -277.140525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.140525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.140525 (E_RNA) where: Base-Base interactions energy: -174.761 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.093 local terms energy: -102.286847 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -7.413 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -306.979966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.979966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.979966 (E_RNA) where: Base-Base interactions energy: -204.441 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.691 local terms energy: -101.847874 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -29.595 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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -151.625492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.625492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.625492 (E_RNA) where: Base-Base interactions energy: -84.450 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.553 local terms energy: -66.621609 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -108.344874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.344874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.344874 (E_RNA) where: Base-Base interactions energy: -35.989 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.109 local terms energy: -72.247336 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -365.869815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.869815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.869815 (E_RNA) where: Base-Base interactions energy: -240.881 where: short stacking energy: -111.215 Base-Backbone interact. energy: -2.125 local terms energy: -122.863663 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -32.516 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: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -370.395208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.395208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.395208 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.416 local terms energy: -115.740035 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -344.224397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.224397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.224397 (E_RNA) where: Base-Base interactions energy: -235.031 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.754 local terms energy: -108.439768 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -329.838741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.838741 (E_RNA) where: Base-Base interactions energy: -226.343 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.370 local terms energy: -103.125196 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.695 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -303.461669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.461669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.461669 (E_RNA) where: Base-Base interactions energy: -197.236 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.133 local terms energy: -106.092445 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -14.780 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -284.385052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.385052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.385052 (E_RNA) where: Base-Base interactions energy: -196.701 where: short stacking energy: -76.004 Base-Backbone interact. energy: -1.482 local terms energy: -86.202588 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -272.551146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.551146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.551146 (E_RNA) where: Base-Base interactions energy: -175.662 where: short stacking energy: -81.439 Base-Backbone interact. energy: -0.111 local terms energy: -96.778159 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -16.961 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -289.533038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.533038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.533038 (E_RNA) where: Base-Base interactions energy: -188.110 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.076 local terms energy: -101.346712 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -129.904329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.904329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.904329 (E_RNA) where: Base-Base interactions energy: -48.969 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.550 local terms energy: -80.385313 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -3.370 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -165.593891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.593891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.593891 (E_RNA) where: Base-Base interactions energy: -89.243 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.339 local terms energy: -76.012200 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -7.393 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: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -362.563886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.563886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.563886 (E_RNA) where: Base-Base interactions energy: -238.839 where: short stacking energy: -113.955 Base-Backbone interact. energy: 0.230 local terms energy: -123.954371 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -31.396 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -364.367706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.367706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.367706 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -125.599 Base-Backbone interact. energy: -2.086 local terms energy: -121.631657 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -32.684 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -345.165323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.165323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.165323 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.011 local terms energy: -114.667681 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.677 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -350.580750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.580750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.580750 (E_RNA) where: Base-Base interactions energy: -233.900 where: short stacking energy: -107.399 Base-Backbone interact. energy: 0.243 local terms energy: -116.924167 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -302.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.875950 (E_RNA) where: Base-Base interactions energy: -202.110 where: short stacking energy: -94.334 Base-Backbone interact. energy: 0.630 local terms energy: -101.395883 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -286.406577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.406577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.406577 (E_RNA) where: Base-Base interactions energy: -187.513 where: short stacking energy: -94.022 Base-Backbone interact. energy: -0.078 local terms energy: -98.816017 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -290.428208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.428208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.428208 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.175 local terms energy: -104.862825 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -18.887 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: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -273.482384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.482384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.482384 (E_RNA) where: Base-Base interactions energy: -180.431 where: short stacking energy: -81.408 Base-Backbone interact. energy: 1.169 local terms energy: -94.219596 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -15.728 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -128.281864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.281864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.281864 (E_RNA) where: Base-Base interactions energy: -49.379 where: short stacking energy: -22.238 Base-Backbone interact. energy: -0.536 local terms energy: -78.367056 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 6.227 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -237.423588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.423588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.423588 (E_RNA) where: Base-Base interactions energy: -158.590 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.166 local terms energy: -78.667514 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -376.692572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.692572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.692572 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.778 local terms energy: -119.058737 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -34.193 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -358.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.840312 (E_RNA) where: Base-Base interactions energy: -240.663 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.181 local terms energy: -117.995542 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -348.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.055436 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -110.158 Base-Backbone interact. energy: 0.133 local terms energy: -114.302438 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -17.380 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: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -337.088229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.088229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.088229 (E_RNA) where: Base-Base interactions energy: -223.932 where: short stacking energy: -103.039 Base-Backbone interact. energy: 0.793 local terms energy: -113.949332 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -313.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.378895 (E_RNA) where: Base-Base interactions energy: -211.236 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.083 local terms energy: -102.060313 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.868 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: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -289.858525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.858525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.858525 (E_RNA) where: Base-Base interactions energy: -188.356 where: short stacking energy: -90.330 Base-Backbone interact. energy: -0.397 local terms energy: -101.105471 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -25.078 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -272.229276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.229276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.229276 (E_RNA) where: Base-Base interactions energy: -189.373 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.167 local terms energy: -82.689194 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -270.662374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.662374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.662374 (E_RNA) where: Base-Base interactions energy: -178.855 where: short stacking energy: -79.445 Base-Backbone interact. energy: -0.437 local terms energy: -91.370491 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -16.592 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -212.037538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.037538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.037538 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -69.459 Base-Backbone interact. energy: 0.384 local terms energy: -82.803798 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -117.174550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.174550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.174550 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -24.735 Base-Backbone interact. energy: -0.466 local terms energy: -66.827146 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -2.694 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -379.751391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.751391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.751391 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -117.128 Base-Backbone interact. energy: -1.384 local terms energy: -121.722240 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -364.166190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.166190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.166190 (E_RNA) where: Base-Base interactions energy: -240.574 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.409 local terms energy: -123.182985 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -345.888522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.888522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.888522 (E_RNA) where: Base-Base interactions energy: -227.476 where: short stacking energy: -107.819 Base-Backbone interact. energy: -0.001 local terms energy: -118.412067 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -333.622967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.622967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.622967 (E_RNA) where: Base-Base interactions energy: -224.527 where: short stacking energy: -106.466 Base-Backbone interact. energy: -0.142 local terms energy: -108.954462 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -316.015865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.015865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.015865 (E_RNA) where: Base-Base interactions energy: -223.467 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.392 local terms energy: -92.156784 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -284.291398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.291398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.291398 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -88.096 Base-Backbone interact. energy: -1.207 local terms energy: -94.784592 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -260.782344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.782344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.782344 (E_RNA) where: Base-Base interactions energy: -179.995 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.614 local terms energy: -80.173494 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -209.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.859718 (E_RNA) where: Base-Base interactions energy: -127.711 where: short stacking energy: -58.357 Base-Backbone interact. energy: 0.564 local terms energy: -82.713276 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -8.878 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -250.261390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.261390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.261390 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -71.276 Base-Backbone interact. energy: 0.579 local terms energy: -96.091362 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -105.569624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.569624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.569624 (E_RNA) where: Base-Base interactions energy: -40.077 where: short stacking energy: -37.955 Base-Backbone interact. energy: -0.477 local terms energy: -65.015403 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.814 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -369.410272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.410272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.410272 (E_RNA) where: Base-Base interactions energy: -238.535 where: short stacking energy: -119.365 Base-Backbone interact. energy: -2.852 local terms energy: -128.022721 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -343.583363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.583363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.583363 (E_RNA) where: Base-Base interactions energy: -232.311 where: short stacking energy: -105.785 Base-Backbone interact. energy: -0.016 local terms energy: -111.256583 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -30.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -336.757620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.757620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.757620 (E_RNA) where: Base-Base interactions energy: -235.089 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.044 local terms energy: -101.624853 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.787 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: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -335.359109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.359109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.359109 (E_RNA) where: Base-Base interactions energy: -223.353 where: short stacking energy: -98.817 Base-Backbone interact. energy: -0.193 local terms energy: -111.812767 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -28.655 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -335.620393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.620393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.620393 (E_RNA) where: Base-Base interactions energy: -231.842 where: short stacking energy: -97.844 Base-Backbone interact. energy: 0.847 local terms energy: -104.624774 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.035 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -290.281733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.281733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.281733 (E_RNA) where: Base-Base interactions energy: -186.497 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.101 local terms energy: -103.683178 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -20.617 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -235.025612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.025612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.025612 (E_RNA) where: Base-Base interactions energy: -138.047 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.440 local terms energy: -96.538422 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -260.263840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.263840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.263840 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.119 local terms energy: -91.093529 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -266.535113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.535113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.535113 (E_RNA) where: Base-Base interactions energy: -177.803 where: short stacking energy: -79.243 Base-Backbone interact. energy: 0.266 local terms energy: -88.998192 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -16.569 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -120.968857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.968857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.968857 (E_RNA) where: Base-Base interactions energy: -54.078 where: short stacking energy: -32.834 Base-Backbone interact. energy: -0.151 local terms energy: -66.739404 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -14.707 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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -372.387228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.387228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.387228 (E_RNA) where: Base-Base interactions energy: -244.170 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.728 local terms energy: -127.489462 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -34.187 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: 61 Temperature: 0.950000 Total energy: -351.574817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.574817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.574817 (E_RNA) where: Base-Base interactions energy: -247.696 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.087 local terms energy: -103.791169 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -30.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -343.140657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.140657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.140657 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -110.899 Base-Backbone interact. energy: -2.106 local terms energy: -106.997434 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -335.922529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.922529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.922529 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.109 local terms energy: -114.586192 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -319.051042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.051042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.051042 (E_RNA) where: Base-Base interactions energy: -211.387 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.287 local terms energy: -107.376779 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.999 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -301.459933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.459933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.459933 (E_RNA) where: Base-Base interactions energy: -194.222 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.391 local terms energy: -106.846467 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -241.921714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.921714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.921714 (E_RNA) where: Base-Base interactions energy: -160.434 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.428 local terms energy: -81.060490 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -9.047 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -249.710963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.710963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.710963 (E_RNA) where: Base-Base interactions energy: -171.325 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.577 local terms energy: -77.808362 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -244.762392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.762392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.762392 (E_RNA) where: Base-Base interactions energy: -160.182 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.909 local terms energy: -83.671671 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -111.318867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.318867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.318867 (E_RNA) where: Base-Base interactions energy: -40.000 where: short stacking energy: -33.017 Base-Backbone interact. energy: 1.311 local terms energy: -72.630402 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -369.224371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.224371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224371 (E_RNA) where: Base-Base interactions energy: -249.695 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.320 local terms energy: -119.208848 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -349.453796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.453796 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.128 local terms energy: -114.395141 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -337.606712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.606712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.606712 (E_RNA) where: Base-Base interactions energy: -230.447 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.073 local terms energy: -107.086771 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -337.592093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.592093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.592093 (E_RNA) where: Base-Base interactions energy: -219.762 where: short stacking energy: -98.168 Base-Backbone interact. energy: -0.178 local terms energy: -117.651455 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -27.653 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -323.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.977816 (E_RNA) where: Base-Base interactions energy: -224.402 where: short stacking energy: -96.160 Base-Backbone interact. energy: -0.245 local terms energy: -99.330606 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -10.669 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -320.879700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.879700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.879700 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.367 local terms energy: -103.271510 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -271.596500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.596500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.596500 (E_RNA) where: Base-Base interactions energy: -173.110 where: short stacking energy: -90.309 Base-Backbone interact. energy: -0.669 local terms energy: -97.817309 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.142 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -251.357398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.357398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.357398 (E_RNA) where: Base-Base interactions energy: -164.377 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.318 local terms energy: -86.662282 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -254.507909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.507909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.507909 (E_RNA) where: Base-Base interactions energy: -180.967 where: short stacking energy: -67.090 Base-Backbone interact. energy: 0.531 local terms energy: -74.072357 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -114.673435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.673435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.673435 (E_RNA) where: Base-Base interactions energy: -52.798 where: short stacking energy: -48.880 Base-Backbone interact. energy: -1.250 local terms energy: -60.625101 where: bonds (distance) C4'-P energy: -9.294 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -3.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -379.811597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.811597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.811597 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.784 local terms energy: -117.883814 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -33.448 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: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -347.761607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.761607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.761607 (E_RNA) where: Base-Base interactions energy: -237.468 where: short stacking energy: -95.056 Base-Backbone interact. energy: -0.517 local terms energy: -109.776542 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -11.565 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: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -330.295370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.295370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.295370 (E_RNA) where: Base-Base interactions energy: -228.333 where: short stacking energy: -103.431 Base-Backbone interact. energy: -0.089 local terms energy: -101.873739 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -352.862078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.862078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.862078 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.037 local terms energy: -119.591855 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -30.888 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -326.337902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.337902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.337902 (E_RNA) where: Base-Base interactions energy: -211.604 where: short stacking energy: -105.297 Base-Backbone interact. energy: -1.502 local terms energy: -113.231747 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -287.093393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.093393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.093393 (E_RNA) where: Base-Base interactions energy: -184.596 where: short stacking energy: -96.006 Base-Backbone interact. energy: -0.465 local terms energy: -102.033047 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -30.397 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -309.288217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.288217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.288217 (E_RNA) where: Base-Base interactions energy: -217.367 where: short stacking energy: -95.535 Base-Backbone interact. energy: 1.199 local terms energy: -93.119871 where: bonds (distance) C4'-P energy: -11.334 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.762 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -278.027142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.027142 (E_RNA) where: Base-Base interactions energy: -183.512 where: short stacking energy: -67.278 Base-Backbone interact. energy: 1.271 local terms energy: -95.786166 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -252.289583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.289583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.289583 (E_RNA) where: Base-Base interactions energy: -168.370 where: short stacking energy: -73.556 Base-Backbone interact. energy: 0.504 local terms energy: -84.423608 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -125.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.706344 (E_RNA) where: Base-Base interactions energy: -64.308 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.302 local terms energy: -61.097210 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -6.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -367.335750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.335750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335750 (E_RNA) where: Base-Base interactions energy: -245.734 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.051 local terms energy: -121.550338 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -355.180412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.180412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.180412 (E_RNA) where: Base-Base interactions energy: -235.838 where: short stacking energy: -115.167 Base-Backbone interact. energy: -0.163 local terms energy: -119.179298 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -17.823 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -348.995308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.995308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.995308 (E_RNA) where: Base-Base interactions energy: -230.586 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.939 local terms energy: -117.470110 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -326.837649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.837649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.837649 (E_RNA) where: Base-Base interactions energy: -220.241 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.734 local terms energy: -105.862424 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -16.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -333.112774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.112774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.112774 (E_RNA) where: Base-Base interactions energy: -221.763 where: short stacking energy: -104.862 Base-Backbone interact. energy: -0.182 local terms energy: -111.168307 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -283.998168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.998168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.998168 (E_RNA) where: Base-Base interactions energy: -174.926 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.596 local terms energy: -108.476713 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -22.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -312.592579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592579 (E_RNA) where: Base-Base interactions energy: -216.662 where: short stacking energy: -88.299 Base-Backbone interact. energy: 1.244 local terms energy: -97.174627 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -21.800 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: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -298.106741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.106741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.106741 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.136 local terms energy: -95.660092 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -9.698 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -251.594864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.594864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.594864 (E_RNA) where: Base-Base interactions energy: -159.440 where: short stacking energy: -71.348 Base-Backbone interact. energy: 0.121 local terms energy: -92.276426 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -115.466095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.466095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.466095 (E_RNA) where: Base-Base interactions energy: -53.961 where: short stacking energy: -43.784 Base-Backbone interact. energy: -0.242 local terms energy: -61.262993 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -7.593 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -373.324476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.324476 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -122.642 Base-Backbone interact. energy: -2.668 local terms energy: -122.372750 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -33.251 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -346.678551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.678551 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -101.248 Base-Backbone interact. energy: -0.378 local terms energy: -109.802047 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -349.106728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.106728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.106728 (E_RNA) where: Base-Base interactions energy: -238.173 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.268 local terms energy: -110.664931 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -336.932987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.932987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.932987 (E_RNA) where: Base-Base interactions energy: -232.318 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.835 local terms energy: -103.780249 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -30.956 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -317.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.875686 (E_RNA) where: Base-Base interactions energy: -208.971 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.110 local terms energy: -108.794997 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -318.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.023948 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -96.634 Base-Backbone interact. energy: -1.079 local terms energy: -92.924243 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.959 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: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -272.737161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.737161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.737161 (E_RNA) where: Base-Base interactions energy: -168.572 where: short stacking energy: -80.282 Base-Backbone interact. energy: -0.023 local terms energy: -104.141672 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -285.564279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.564279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.564279 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -79.837 Base-Backbone interact. energy: -0.239 local terms energy: -90.903119 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -117.623954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.623954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.623954 (E_RNA) where: Base-Base interactions energy: -49.821 where: short stacking energy: -49.150 Base-Backbone interact. energy: -0.209 local terms energy: -67.594178 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -5.143 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -118.391022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.391022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.391022 (E_RNA) where: Base-Base interactions energy: -45.803 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.459 local terms energy: -72.128517 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -351.150492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150492 (E_RNA) where: Base-Base interactions energy: -237.970 where: short stacking energy: -103.688 Base-Backbone interact. energy: -0.209 local terms energy: -112.971459 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -362.234336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.234336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.234336 (E_RNA) where: Base-Base interactions energy: -252.017 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.741 local terms energy: -109.476209 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -344.319091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.319091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319091 (E_RNA) where: Base-Base interactions energy: -231.226 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.146 local terms energy: -112.947337 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -20.826 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: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -326.463948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.463948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.463948 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -94.915 Base-Backbone interact. energy: -1.234 local terms energy: -107.636647 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -311.759772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.759772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.759772 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -91.771 Base-Backbone interact. energy: -2.088 local terms energy: -90.885847 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -19.688 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -318.645495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.645495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.645495 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.155 local terms energy: -101.102199 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -280.598925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.598925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.598925 (E_RNA) where: Base-Base interactions energy: -181.120 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.037 local terms energy: -99.441411 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -22.122 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -255.000675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.000675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000675 (E_RNA) where: Base-Base interactions energy: -153.875 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.118 local terms energy: -101.007188 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -181.137101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.137101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.137101 (E_RNA) where: Base-Base interactions energy: -104.427 where: short stacking energy: -51.985 Base-Backbone interact. energy: 1.713 local terms energy: -78.423898 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -112.258220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.258220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.258220 (E_RNA) where: Base-Base interactions energy: -36.337 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.210 local terms energy: -75.710971 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -4.007 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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -353.503096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.503096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.503096 (E_RNA) where: Base-Base interactions energy: -235.231 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.089 local terms energy: -118.183041 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -358.624689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.624689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.624689 (E_RNA) where: Base-Base interactions energy: -244.468 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.285 local terms energy: -113.872572 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -350.629931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629931 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.255 local terms energy: -119.472436 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -329.201332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201332 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -98.164 Base-Backbone interact. energy: -1.122 local terms energy: -104.317259 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -320.535294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.535294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.535294 (E_RNA) where: Base-Base interactions energy: -216.307 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.657 local terms energy: -103.570860 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -334.486106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486106 (E_RNA) where: Base-Base interactions energy: -225.997 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.066 local terms energy: -108.422823 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -265.650351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.650351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.650351 (E_RNA) where: Base-Base interactions energy: -170.259 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.525 local terms energy: -94.865589 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -265.846298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.846298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.846298 (E_RNA) where: Base-Base interactions energy: -183.045 where: short stacking energy: -62.612 Base-Backbone interact. energy: 1.405 local terms energy: -84.206814 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -13.150 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -140.335906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.335906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.335906 (E_RNA) where: Base-Base interactions energy: -68.324 where: short stacking energy: -43.067 Base-Backbone interact. energy: -0.402 local terms energy: -71.610464 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -111.159326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.159326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.159326 (E_RNA) where: Base-Base interactions energy: -48.533 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.410 local terms energy: -62.216542 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -362.862843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.862843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862843 (E_RNA) where: Base-Base interactions energy: -241.544 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.136 local terms energy: -121.183021 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -357.820346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.820346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.820346 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.484 local terms energy: -116.209129 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -336.258687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.258687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.258687 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.126 local terms energy: -107.933339 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -359.874345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.874345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874345 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.200 local terms energy: -116.266657 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -326.671475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.671475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671475 (E_RNA) where: Base-Base interactions energy: -216.007 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.140 local terms energy: -110.524610 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -328.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173337 (E_RNA) where: Base-Base interactions energy: -224.997 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.018 local terms energy: -103.158229 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -26.784 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -263.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.710976 (E_RNA) where: Base-Base interactions energy: -160.952 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.010 local terms energy: -102.749163 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -263.849946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.849946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.849946 (E_RNA) where: Base-Base interactions energy: -177.223 where: short stacking energy: -64.841 Base-Backbone interact. energy: 0.461 local terms energy: -87.088266 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -13.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -200.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.836783 (E_RNA) where: Base-Base interactions energy: -120.326 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.099 local terms energy: -80.411843 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -173.264564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.264564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.264564 (E_RNA) where: Base-Base interactions energy: -85.006 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.042 local terms energy: -88.216732 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -12.100 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -363.775243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.775243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.775243 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -111.131 Base-Backbone interact. energy: -0.050 local terms energy: -117.473820 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -358.836789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.836789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.836789 (E_RNA) where: Base-Base interactions energy: -240.210 where: short stacking energy: -113.495 Base-Backbone interact. energy: -0.014 local terms energy: -118.612953 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -19.040 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -335.719068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.719068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.719068 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -105.111 Base-Backbone interact. energy: -0.179 local terms energy: -100.299823 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -345.274077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.274077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.274077 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -103.677 Base-Backbone interact. energy: -2.699 local terms energy: -112.491818 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -14.922 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -352.271874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.271874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.271874 (E_RNA) where: Base-Base interactions energy: -234.858 where: short stacking energy: -115.883 Base-Backbone interact. energy: 0.390 local terms energy: -117.803933 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -327.552362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.552362 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.473 local terms energy: -109.249887 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -277.209345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.209345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.209345 (E_RNA) where: Base-Base interactions energy: -169.570 where: short stacking energy: -78.953 Base-Backbone interact. energy: -0.411 local terms energy: -107.227876 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -270.462307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.462307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.462307 (E_RNA) where: Base-Base interactions energy: -175.744 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.374 local terms energy: -94.344716 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -175.769223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.769223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.769223 (E_RNA) where: Base-Base interactions energy: -99.289 where: short stacking energy: -51.214 Base-Backbone interact. energy: 0.102 local terms energy: -76.582455 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -9.411 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -156.492298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.492298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.492298 (E_RNA) where: Base-Base interactions energy: -87.943 where: short stacking energy: -54.140 Base-Backbone interact. energy: -0.434 local terms energy: -68.115144 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -8.327 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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -369.824577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.824577 (E_RNA) where: Base-Base interactions energy: -243.306 where: short stacking energy: -108.268 Base-Backbone interact. energy: 0.556 local terms energy: -127.074391 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -353.696786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.696786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.696786 (E_RNA) where: Base-Base interactions energy: -241.355 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.015 local terms energy: -112.326512 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.392 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -339.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.612203 (E_RNA) where: Base-Base interactions energy: -230.094 where: short stacking energy: -100.585 Base-Backbone interact. energy: -0.084 local terms energy: -109.433577 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -28.914 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -333.572742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.572742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.572742 (E_RNA) where: Base-Base interactions energy: -226.424 where: short stacking energy: -88.620 Base-Backbone interact. energy: -1.233 local terms energy: -105.914998 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -340.262051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.262051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.262051 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -108.522 Base-Backbone interact. energy: -0.679 local terms energy: -116.391750 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -344.669342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.669342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.669342 (E_RNA) where: Base-Base interactions energy: -224.821 where: short stacking energy: -105.715 Base-Backbone interact. energy: 0.310 local terms energy: -120.158576 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -274.886927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.886927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.886927 (E_RNA) where: Base-Base interactions energy: -169.527 where: short stacking energy: -80.480 Base-Backbone interact. energy: -0.021 local terms energy: -105.338341 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -10.617 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -258.722091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.722091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.722091 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -77.932 Base-Backbone interact. energy: -0.128 local terms energy: -85.615406 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -11.776 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -173.217827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.217827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.217827 (E_RNA) where: Base-Base interactions energy: -101.515 where: short stacking energy: -63.431 Base-Backbone interact. energy: 0.570 local terms energy: -72.273074 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -3.180 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -148.481970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.481970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.481970 (E_RNA) where: Base-Base interactions energy: -94.074 where: short stacking energy: -30.627 Base-Backbone interact. energy: 1.228 local terms energy: -55.635924 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: 4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -361.168166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.168166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.168166 (E_RNA) where: Base-Base interactions energy: -243.048 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.002 local terms energy: -118.117260 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -33.296 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -363.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.641677 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.269 local terms energy: -115.918774 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -342.863840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.863840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863840 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.361 local terms energy: -108.380575 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -15.034 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -347.201491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.201491 (E_RNA) where: Base-Base interactions energy: -231.944 where: short stacking energy: -118.301 Base-Backbone interact. energy: 0.903 local terms energy: -116.160675 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -322.580236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.580236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.580236 (E_RNA) where: Base-Base interactions energy: -218.500 where: short stacking energy: -90.895 Base-Backbone interact. energy: 4.311 local terms energy: -108.391045 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -18.998 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -305.294442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.294442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.294442 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.451 local terms energy: -103.798316 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -260.765820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.765820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.765820 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.451 local terms energy: -100.304052 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -275.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.443001 (E_RNA) where: Base-Base interactions energy: -189.888 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.363 local terms energy: -85.192519 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -16.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -191.570242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.570242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.570242 (E_RNA) where: Base-Base interactions energy: -100.746 where: short stacking energy: -53.694 Base-Backbone interact. energy: -0.014 local terms energy: -90.810308 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -11.147 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -174.756393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.756393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.756393 (E_RNA) where: Base-Base interactions energy: -100.893 where: short stacking energy: -45.791 Base-Backbone interact. energy: 1.648 local terms energy: -75.511936 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -360.455533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.455533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.455533 (E_RNA) where: Base-Base interactions energy: -241.639 where: short stacking energy: -110.848 Base-Backbone interact. energy: -0.684 local terms energy: -118.132771 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -365.476993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476993 (E_RNA) where: Base-Base interactions energy: -247.985 where: short stacking energy: -120.494 Base-Backbone interact. energy: -1.973 local terms energy: -115.518697 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -33.643 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: 72 Temperature: 1.000000 Total energy: -350.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.086433 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.018 local terms energy: -118.203953 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -339.057799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.057799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.057799 (E_RNA) where: Base-Base interactions energy: -215.406 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.608 local terms energy: -123.044481 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.193 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -319.348406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.348406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.348406 (E_RNA) where: Base-Base interactions energy: -214.220 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.891 local terms energy: -104.237533 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -311.589903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.589903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.589903 (E_RNA) where: Base-Base interactions energy: -208.148 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.498 local terms energy: -102.943646 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -289.992706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992706 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.256 local terms energy: -91.533195 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -243.821291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.821291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.821291 (E_RNA) where: Base-Base interactions energy: -159.152 where: short stacking energy: -75.764 Base-Backbone interact. energy: -0.094 local terms energy: -84.575167 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -158.529761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.529761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.529761 (E_RNA) where: Base-Base interactions energy: -87.628 where: short stacking energy: -44.644 Base-Backbone interact. energy: -0.327 local terms energy: -70.574345 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -10.818 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -165.373165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.373165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.373165 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -58.922 Base-Backbone interact. energy: -0.105 local terms energy: -75.234943 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -362.172551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.172551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.172551 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.118 local terms energy: -120.755132 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -35.049 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -349.051309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.051309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.051309 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.464 local terms energy: -109.512962 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -27.004 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -356.154974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.154974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.154974 (E_RNA) where: Base-Base interactions energy: -238.149 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.086 local terms energy: -117.920644 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -33.093 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: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -334.297764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.297764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.297764 (E_RNA) where: Base-Base interactions energy: -221.661 where: short stacking energy: -112.026 Base-Backbone interact. energy: -1.390 local terms energy: -111.247432 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -32.525 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -325.857506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.857506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.857506 (E_RNA) where: Base-Base interactions energy: -214.293 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.036 local terms energy: -111.528329 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -33.358 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -325.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.316512 (E_RNA) where: Base-Base interactions energy: -215.577 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.514 local terms energy: -109.225689 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -294.177574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.177574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.177574 (E_RNA) where: Base-Base interactions energy: -195.841 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.953 local terms energy: -97.384272 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -232.707741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.707741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.707741 (E_RNA) where: Base-Base interactions energy: -160.512 where: short stacking energy: -63.462 Base-Backbone interact. energy: -0.533 local terms energy: -71.662453 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -199.685840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.685840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.685840 (E_RNA) where: Base-Base interactions energy: -115.622 where: short stacking energy: -63.185 Base-Backbone interact. energy: 1.435 local terms energy: -85.498968 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -15.187 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: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -114.698812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.698812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.698812 (E_RNA) where: Base-Base interactions energy: -55.580 where: short stacking energy: -50.965 Base-Backbone interact. energy: -0.172 local terms energy: -58.946904 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -366.849564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.849564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.849564 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.164 local terms energy: -128.841180 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -354.642475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.642475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642475 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -109.487 Base-Backbone interact. energy: 0.003 local terms energy: -125.675342 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -355.509726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509726 (E_RNA) where: Base-Base interactions energy: -235.953 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.054 local terms energy: -119.502359 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -327.542141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.542141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.542141 (E_RNA) where: Base-Base interactions energy: -215.531 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.268 local terms energy: -111.742762 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -321.660952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660952 (E_RNA) where: Base-Base interactions energy: -230.256 where: short stacking energy: -91.647 Base-Backbone interact. energy: 2.569 local terms energy: -93.974053 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -318.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.858306 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.131 local terms energy: -98.620016 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -294.948875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.948875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.948875 (E_RNA) where: Base-Base interactions energy: -205.844 where: short stacking energy: -80.435 Base-Backbone interact. energy: -0.266 local terms energy: -88.839360 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -21.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -254.177633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.177633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.177633 (E_RNA) where: Base-Base interactions energy: -165.309 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.881 local terms energy: -87.988200 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -12.167 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -163.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.894435 (E_RNA) where: Base-Base interactions energy: -92.475 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.691 local terms energy: -70.728236 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -3.370 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -120.702169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.702169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.702169 (E_RNA) where: Base-Base interactions energy: -43.196 where: short stacking energy: -39.125 Base-Backbone interact. energy: -0.084 local terms energy: -77.422092 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -370.608741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.608741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608741 (E_RNA) where: Base-Base interactions energy: -250.705 where: short stacking energy: -122.411 Base-Backbone interact. energy: -0.006 local terms energy: -119.897779 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -36.220 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: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -353.836784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.836784 (E_RNA) where: Base-Base interactions energy: -243.716 where: short stacking energy: -118.483 Base-Backbone interact. energy: -0.426 local terms energy: -109.695289 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -338.776367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.776367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.776367 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -98.137 Base-Backbone interact. energy: -0.056 local terms energy: -106.594855 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -12.240 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -316.241850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.241850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.241850 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.119 local terms energy: -114.927044 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -327.356628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.356628 (E_RNA) where: Base-Base interactions energy: -221.715 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.246 local terms energy: -105.395803 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -28.773 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: 75 Temperature: 1.150000 Total energy: -306.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055475 (E_RNA) where: Base-Base interactions energy: -206.744 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.139 local terms energy: -99.172297 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -312.260533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.260533 (E_RNA) where: Base-Base interactions energy: -210.886 where: short stacking energy: -79.214 Base-Backbone interact. energy: -2.107 local terms energy: -99.267657 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -22.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -256.806966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.806966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.806966 (E_RNA) where: Base-Base interactions energy: -172.268 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.204 local terms energy: -84.335103 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -176.580345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.580345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.580345 (E_RNA) where: Base-Base interactions energy: -105.835 where: short stacking energy: -62.280 Base-Backbone interact. energy: -0.458 local terms energy: -70.287371 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -133.116688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.116688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.116688 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -44.075 Base-Backbone interact. energy: 0.202 local terms energy: -62.120492 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -366.643343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.643343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.643343 (E_RNA) where: Base-Base interactions energy: -244.831 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.242 local terms energy: -121.570206 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -352.651398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.651398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.651398 (E_RNA) where: Base-Base interactions energy: -234.070 where: short stacking energy: -103.644 Base-Backbone interact. energy: -0.096 local terms energy: -118.485264 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -354.267942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.267942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.267942 (E_RNA) where: Base-Base interactions energy: -240.325 where: short stacking energy: -112.444 Base-Backbone interact. energy: -0.450 local terms energy: -113.492554 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -30.766 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -322.582426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.582426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.582426 (E_RNA) where: Base-Base interactions energy: -212.966 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.135 local terms energy: -109.481236 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -9.390 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -309.380084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.380084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.380084 (E_RNA) where: Base-Base interactions energy: -208.603 where: short stacking energy: -90.443 Base-Backbone interact. energy: -1.672 local terms energy: -99.104757 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -19.810 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -301.013353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.013353 (E_RNA) where: Base-Base interactions energy: -197.218 where: short stacking energy: -89.521 Base-Backbone interact. energy: 1.009 local terms energy: -104.804464 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.806 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -279.766736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.766736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.766736 (E_RNA) where: Base-Base interactions energy: -180.590 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.194 local terms energy: -98.982686 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -273.127661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.127661 (E_RNA) where: Base-Base interactions energy: -187.918 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.467 local terms energy: -84.742234 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -169.306074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.306074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.306074 (E_RNA) where: Base-Base interactions energy: -90.321 where: short stacking energy: -49.550 Base-Backbone interact. energy: -1.272 local terms energy: -77.713082 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -109.619857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.619857 (E_RNA) where: Base-Base interactions energy: -52.488 where: short stacking energy: -40.693 Base-Backbone interact. energy: -2.223 local terms energy: -54.909215 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -360.707002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.707002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.707002 (E_RNA) where: Base-Base interactions energy: -235.710 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.617 local terms energy: -124.380026 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -352.704364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704364 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -113.331 Base-Backbone interact. energy: -1.157 local terms energy: -110.819619 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -344.081385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.081385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.081385 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.720 local terms energy: -118.451187 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -317.757060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.757060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.757060 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -90.241 Base-Backbone interact. energy: -2.281 local terms energy: -108.955754 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -314.524707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.524707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.524707 (E_RNA) where: Base-Base interactions energy: -211.120 where: short stacking energy: -114.300 Base-Backbone interact. energy: -1.326 local terms energy: -102.078857 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -289.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.846885 (E_RNA) where: Base-Base interactions energy: -184.711 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.149 local terms energy: -104.987665 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -14.554 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: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -302.738817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.738817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.738817 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.652 local terms energy: -97.965066 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -265.067463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.067463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.067463 (E_RNA) where: Base-Base interactions energy: -193.703 where: short stacking energy: -81.089 Base-Backbone interact. energy: 1.739 local terms energy: -73.104168 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -177.852759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.852759 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -49.791 Base-Backbone interact. energy: -0.131 local terms energy: -81.814717 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -108.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.181812 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.375 local terms energy: -57.608265 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -364.148042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.148042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.148042 (E_RNA) where: Base-Base interactions energy: -249.822 where: short stacking energy: -114.896 Base-Backbone interact. energy: -0.305 local terms energy: -114.021090 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -13.437 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: 78 Temperature: 0.950000 Total energy: -371.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.658599 (E_RNA) where: Base-Base interactions energy: -253.627 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.639 local terms energy: -117.392682 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -34.934 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -346.181237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.181237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.181237 (E_RNA) where: Base-Base interactions energy: -235.448 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.153 local terms energy: -110.580905 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -320.276316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.276316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.276316 (E_RNA) where: Base-Base interactions energy: -212.802 where: short stacking energy: -86.720 Base-Backbone interact. energy: 0.300 local terms energy: -107.774361 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -284.971145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.971145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.971145 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.093 local terms energy: -97.744956 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -17.992 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: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -293.188500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.188500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.188500 (E_RNA) where: Base-Base interactions energy: -187.591 where: short stacking energy: -97.006 Base-Backbone interact. energy: -0.052 local terms energy: -105.545437 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -295.301163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.301163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.301163 (E_RNA) where: Base-Base interactions energy: -197.090 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.549 local terms energy: -97.662758 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -264.981685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.981685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.981685 (E_RNA) where: Base-Base interactions energy: -182.878 where: short stacking energy: -75.631 Base-Backbone interact. energy: -1.205 local terms energy: -80.898523 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -16.853 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -168.466651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.466651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.466651 (E_RNA) where: Base-Base interactions energy: -96.019 where: short stacking energy: -58.200 Base-Backbone interact. energy: 0.255 local terms energy: -72.701952 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -7.297 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -126.814354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.814354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.814354 (E_RNA) where: Base-Base interactions energy: -55.591 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.335 local terms energy: -70.888715 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: 1.442 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -367.041894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.041894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.041894 (E_RNA) where: Base-Base interactions energy: -247.141 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.122 local terms energy: -119.779676 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -335.970312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970312 (E_RNA) where: Base-Base interactions energy: -218.820 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.105 local terms energy: -117.045268 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -19.562 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -363.167240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.167240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.167240 (E_RNA) where: Base-Base interactions energy: -242.149 where: short stacking energy: -113.008 Base-Backbone interact. energy: -2.812 local terms energy: -118.206306 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -324.464959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.464959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.464959 (E_RNA) where: Base-Base interactions energy: -225.453 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.202 local terms energy: -98.809592 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -284.991467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.991467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.991467 (E_RNA) where: Base-Base interactions energy: -185.997 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.596 local terms energy: -98.398489 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -336.984638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.984638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.984638 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.417 local terms energy: -108.476545 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -27.477 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -283.521961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.521961 (E_RNA) where: Base-Base interactions energy: -178.855 where: short stacking energy: -89.825 Base-Backbone interact. energy: -0.046 local terms energy: -104.621200 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -11.253 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -295.652214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.652214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.652214 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -78.662 Base-Backbone interact. energy: -0.880 local terms energy: -90.826354 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -18.267 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -185.249735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.249735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.249735 (E_RNA) where: Base-Base interactions energy: -99.141 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.343 local terms energy: -85.766395 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -116.183781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.183781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.183781 (E_RNA) where: Base-Base interactions energy: -42.697 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.536 local terms energy: -72.950305 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -366.654547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.654547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.654547 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -109.175 Base-Backbone interact. energy: -1.266 local terms energy: -123.372496 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -351.976646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.976646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.976646 (E_RNA) where: Base-Base interactions energy: -233.465 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.363 local terms energy: -118.148469 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -324.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.378205 (E_RNA) where: Base-Base interactions energy: -219.819 where: short stacking energy: -96.319 Base-Backbone interact. energy: -1.086 local terms energy: -103.472759 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -12.466 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -348.142732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.142732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.142732 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -105.772 Base-Backbone interact. energy: 1.043 local terms energy: -118.052245 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -337.880281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.880281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880281 (E_RNA) where: Base-Base interactions energy: -224.875 where: short stacking energy: -101.590 Base-Backbone interact. energy: 0.885 local terms energy: -113.890940 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -278.223675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.223675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.223675 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -97.817 Base-Backbone interact. energy: 0.248 local terms energy: -94.933452 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -293.138411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.138411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.138411 (E_RNA) where: Base-Base interactions energy: -202.541 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.514 local terms energy: -90.083043 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -248.929268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.929268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.929268 (E_RNA) where: Base-Base interactions energy: -171.178 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.069 local terms energy: -77.682407 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -7.634 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: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -162.870486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.870486 (E_RNA) where: Base-Base interactions energy: -90.783 where: short stacking energy: -41.664 Base-Backbone interact. energy: 1.468 local terms energy: -73.554717 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -115.492385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.492385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.492385 (E_RNA) where: Base-Base interactions energy: -53.311 where: short stacking energy: -38.490 Base-Backbone interact. energy: 2.620 local terms energy: -64.801173 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -364.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033605 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -115.449 Base-Backbone interact. energy: 0.559 local terms energy: -119.118287 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -31.982 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: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -348.073612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.073612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.073612 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -96.412 Base-Backbone interact. energy: -1.108 local terms energy: -109.421834 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -331.463500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.463500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463500 (E_RNA) where: Base-Base interactions energy: -220.376 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.167 local terms energy: -110.920417 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -17.219 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -340.639104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.639104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.639104 (E_RNA) where: Base-Base interactions energy: -228.030 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.006 local terms energy: -112.602994 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -340.410298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.410298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.410298 (E_RNA) where: Base-Base interactions energy: -231.300 where: short stacking energy: -101.198 Base-Backbone interact. energy: -0.123 local terms energy: -108.987102 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -293.695853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.695853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695853 (E_RNA) where: Base-Base interactions energy: -209.452 where: short stacking energy: -67.978 Base-Backbone interact. energy: -1.322 local terms energy: -82.922377 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -265.951548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.951548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.951548 (E_RNA) where: Base-Base interactions energy: -165.144 where: short stacking energy: -79.166 Base-Backbone interact. energy: -0.074 local terms energy: -100.733258 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -219.706713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.706713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.706713 (E_RNA) where: Base-Base interactions energy: -136.061 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.130 local terms energy: -83.516176 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -16.244 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -186.081093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.081093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.081093 (E_RNA) where: Base-Base interactions energy: -101.363 where: short stacking energy: -52.555 Base-Backbone interact. energy: -0.212 local terms energy: -84.505750 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -112.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.723436 (E_RNA) where: Base-Base interactions energy: -41.205 where: short stacking energy: -37.967 Base-Backbone interact. energy: 0.920 local terms energy: -72.438101 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -350.680825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680825 (E_RNA) where: Base-Base interactions energy: -240.131 where: short stacking energy: -109.332 Base-Backbone interact. energy: -0.067 local terms energy: -110.483195 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -347.360657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.360657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.360657 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.349 local terms energy: -113.958227 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -334.935476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.935476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.935476 (E_RNA) where: Base-Base interactions energy: -232.538 where: short stacking energy: -97.739 Base-Backbone interact. energy: -0.354 local terms energy: -102.043547 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -318.151073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.151073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.151073 (E_RNA) where: Base-Base interactions energy: -218.843 where: short stacking energy: -80.313 Base-Backbone interact. energy: -1.192 local terms energy: -98.116915 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -17.399 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: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -335.946355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.946355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.946355 (E_RNA) where: Base-Base interactions energy: -234.689 where: short stacking energy: -101.349 Base-Backbone interact. energy: -0.129 local terms energy: -101.128004 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -30.331 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -315.470542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.470542 (E_RNA) where: Base-Base interactions energy: -224.650 where: short stacking energy: -83.758 Base-Backbone interact. energy: -1.186 local terms energy: -89.634394 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -259.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.364335 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -73.933 Base-Backbone interact. energy: -0.658 local terms energy: -95.021367 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.078 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -225.938023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.938023 (E_RNA) where: Base-Base interactions energy: -141.530 where: short stacking energy: -74.985 Base-Backbone interact. energy: -0.138 local terms energy: -84.269226 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -171.807322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.807322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.807322 (E_RNA) where: Base-Base interactions energy: -93.499 where: short stacking energy: -54.525 Base-Backbone interact. energy: -0.160 local terms energy: -78.147480 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -186.071788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.071788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.071788 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -44.154 Base-Backbone interact. energy: -0.061 local terms energy: -68.312421 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -354.363520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.363520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.363520 (E_RNA) where: Base-Base interactions energy: -237.175 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.643 local terms energy: -116.545440 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -346.732499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.732499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.732499 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -96.599 Base-Backbone interact. energy: 0.726 local terms energy: -116.506786 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -24.584 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -336.536028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.536028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536028 (E_RNA) where: Base-Base interactions energy: -223.516 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.131 local terms energy: -112.889304 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -337.499398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.499398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.499398 (E_RNA) where: Base-Base interactions energy: -233.887 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.187 local terms energy: -103.425415 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -304.766728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766728 (E_RNA) where: Base-Base interactions energy: -213.024 where: short stacking energy: -97.166 Base-Backbone interact. energy: -2.133 local terms energy: -89.609611 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -288.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.796182 (E_RNA) where: Base-Base interactions energy: -182.115 where: short stacking energy: -85.564 Base-Backbone interact. energy: 0.045 local terms energy: -106.726464 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -278.781205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.781205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.781205 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -68.447 Base-Backbone interact. energy: -1.213 local terms energy: -92.262186 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -13.125 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -178.566991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.566991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.566991 (E_RNA) where: Base-Base interactions energy: -107.598 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.473 local terms energy: -70.496063 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -158.420148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.420148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.420148 (E_RNA) where: Base-Base interactions energy: -89.380 where: short stacking energy: -52.691 Base-Backbone interact. energy: 1.446 local terms energy: -70.486749 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -181.549766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.549766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.549766 (E_RNA) where: Base-Base interactions energy: -97.910 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.407 local terms energy: -83.232684 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -346.463336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.463336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.463336 (E_RNA) where: Base-Base interactions energy: -237.192 where: short stacking energy: -88.249 Base-Backbone interact. energy: 0.256 local terms energy: -109.527714 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -349.005959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.005959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.005959 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -107.595 Base-Backbone interact. energy: 0.633 local terms energy: -115.342200 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -29.020 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -353.975455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.975455 (E_RNA) where: Base-Base interactions energy: -236.002 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.001 local terms energy: -117.972840 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -347.233874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.233874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.233874 (E_RNA) where: Base-Base interactions energy: -235.994 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.249 local terms energy: -110.990841 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -291.392167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392167 (E_RNA) where: Base-Base interactions energy: -187.666 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.014 local terms energy: -103.712251 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -308.409683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.409683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.409683 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -88.789 Base-Backbone interact. energy: 0.059 local terms energy: -97.049660 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -296.683710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.683710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683710 (E_RNA) where: Base-Base interactions energy: -199.146 where: short stacking energy: -79.786 Base-Backbone interact. energy: -0.324 local terms energy: -97.213827 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -21.100 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -166.334119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.334119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.334119 (E_RNA) where: Base-Base interactions energy: -79.648 where: short stacking energy: -55.203 Base-Backbone interact. energy: -0.599 local terms energy: -86.086763 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -15.726 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -180.074884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.074884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.074884 (E_RNA) where: Base-Base interactions energy: -97.872 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.081 local terms energy: -82.121709 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -11.782 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: 84 Temperature: 1.350000 Total energy: -120.909870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.909870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.909870 (E_RNA) where: Base-Base interactions energy: -58.837 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.497 local terms energy: -61.575362 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -8.314 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -351.978024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.978024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.978024 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.287 local terms energy: -113.897199 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -357.670401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.670401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.670401 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.195 local terms energy: -113.844702 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -31.026 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: 85 Temperature: 1.000000 Total energy: -344.126022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.126022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.126022 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.772 local terms energy: -106.112640 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -343.231949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.231949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.231949 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -106.383 Base-Backbone interact. energy: -0.087 local terms energy: -117.574783 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -289.793398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.793398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.793398 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -89.940 Base-Backbone interact. energy: -0.108 local terms energy: -99.975305 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -26.216 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -300.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.534184 (E_RNA) where: Base-Base interactions energy: -203.103 where: short stacking energy: -85.765 Base-Backbone interact. energy: -0.440 local terms energy: -96.991222 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -288.769030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.769030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.769030 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -78.086 Base-Backbone interact. energy: -0.828 local terms energy: -94.068183 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -170.041143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.041143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.041143 (E_RNA) where: Base-Base interactions energy: -96.982 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.188 local terms energy: -72.871742 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -127.297190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.297190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.297190 (E_RNA) where: Base-Base interactions energy: -53.424 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.141 local terms energy: -73.732197 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -130.996226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.996226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.996226 (E_RNA) where: Base-Base interactions energy: -69.243 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.337 local terms energy: -61.416534 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -8.504 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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -356.377048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.377048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.377048 (E_RNA) where: Base-Base interactions energy: -242.007 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.012 local terms energy: -114.357555 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -30.649 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -344.036668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.036668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.036668 (E_RNA) where: Base-Base interactions energy: -231.654 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.062 local terms energy: -112.320850 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -12.256 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: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -346.066949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.066949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.066949 (E_RNA) where: Base-Base interactions energy: -228.713 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.091 local terms energy: -117.262059 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -350.049607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049607 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.671 local terms energy: -113.593151 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -311.344844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.344844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.344844 (E_RNA) where: Base-Base interactions energy: -217.364 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.663 local terms energy: -93.317960 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -13.727 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -284.648183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.648183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.648183 (E_RNA) where: Base-Base interactions energy: -180.316 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.126 local terms energy: -104.205666 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -27.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -293.747631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.747631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.747631 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -89.653 Base-Backbone interact. energy: -0.362 local terms energy: -82.532533 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.010 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -182.233119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.233119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.233119 (E_RNA) where: Base-Base interactions energy: -101.078 where: short stacking energy: -63.014 Base-Backbone interact. energy: -0.281 local terms energy: -80.873386 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -152.699629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.699629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.699629 (E_RNA) where: Base-Base interactions energy: -85.340 where: short stacking energy: -45.109 Base-Backbone interact. energy: 1.187 local terms energy: -68.546552 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -118.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.200990 (E_RNA) where: Base-Base interactions energy: -42.866 where: short stacking energy: -41.667 Base-Backbone interact. energy: -0.139 local terms energy: -75.195680 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -358.787186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.787186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.787186 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -108.439 Base-Backbone interact. energy: -0.109 local terms energy: -120.942573 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -30.218 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -359.173408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173408 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.488 local terms energy: -112.932489 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -345.583149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.583149 (E_RNA) where: Base-Base interactions energy: -233.892 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.045 local terms energy: -111.645886 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -30.445 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -338.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465004 (E_RNA) where: Base-Base interactions energy: -219.137 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.054 local terms energy: -119.274262 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -29.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -301.586577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.586577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.586577 (E_RNA) where: Base-Base interactions energy: -198.840 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.745 local terms energy: -102.001977 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -293.158012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.158012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.158012 (E_RNA) where: Base-Base interactions energy: -194.952 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.707 local terms energy: -97.498580 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -24.617 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: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -274.821826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.821826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.821826 (E_RNA) where: Base-Base interactions energy: -177.745 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.855 local terms energy: -96.222300 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -20.341 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: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -192.092950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.092950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.092950 (E_RNA) where: Base-Base interactions energy: -113.930 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.170 local terms energy: -77.992693 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -112.863731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.863731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.863731 (E_RNA) where: Base-Base interactions energy: -49.928 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.388 local terms energy: -62.547944 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -2.151 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -117.951957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.951957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.951957 (E_RNA) where: Base-Base interactions energy: -48.851 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.389 local terms energy: -68.711946 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -2.349 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -364.518836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.518836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.518836 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.065 local terms energy: -114.743350 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.783 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -352.312047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312047 (E_RNA) where: Base-Base interactions energy: -233.642 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.326 local terms energy: -118.343883 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -15.538 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -345.751956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.751956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.751956 (E_RNA) where: Base-Base interactions energy: -232.808 where: short stacking energy: -104.120 Base-Backbone interact. energy: -0.008 local terms energy: -112.935367 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -335.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.907591 (E_RNA) where: Base-Base interactions energy: -226.927 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.054 local terms energy: -108.926441 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -290.645841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.645841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.645841 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.606 local terms energy: -95.247551 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -297.451884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.451884 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.933 local terms energy: -100.285318 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -276.441420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.441420 (E_RNA) where: Base-Base interactions energy: -186.786 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.596 local terms energy: -89.059518 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -19.464 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -170.425715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.425715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.425715 (E_RNA) where: Base-Base interactions energy: -92.318 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.204 local terms energy: -77.903751 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -134.222223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.222223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.222223 (E_RNA) where: Base-Base interactions energy: -73.161 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.053 local terms energy: -61.008234 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -6.826 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -106.723344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.723344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.723344 (E_RNA) where: Base-Base interactions energy: -46.018 where: short stacking energy: -44.532 Base-Backbone interact. energy: -0.804 local terms energy: -59.902250 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: 0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -367.345306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.345306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.345306 (E_RNA) where: Base-Base interactions energy: -247.949 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.054 local terms energy: -119.342182 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -351.779933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.779933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.779933 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -106.399 Base-Backbone interact. energy: -0.010 local terms energy: -118.234822 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -336.902474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.902474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.902474 (E_RNA) where: Base-Base interactions energy: -221.041 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.422 local terms energy: -115.439419 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -28.295 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -333.190868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.190868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.190868 (E_RNA) where: Base-Base interactions energy: -219.459 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.943 local terms energy: -112.789188 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -278.350304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.350304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.350304 (E_RNA) where: Base-Base interactions energy: -185.378 where: short stacking energy: -88.276 Base-Backbone interact. energy: -1.330 local terms energy: -91.642884 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -18.961 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -289.514184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.514184 (E_RNA) where: Base-Base interactions energy: -192.931 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.224 local terms energy: -96.359470 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -286.995286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.995286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.995286 (E_RNA) where: Base-Base interactions energy: -181.406 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.620 local terms energy: -104.969502 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -169.424036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.424036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.424036 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.055 local terms energy: -81.990718 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -134.367325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.367325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.367325 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.443 local terms energy: -72.535379 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -149.763464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.763464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.763464 (E_RNA) where: Base-Base interactions energy: -77.828 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.356 local terms energy: -71.579807 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -375.374240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.374240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374240 (E_RNA) where: Base-Base interactions energy: -256.407 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.630 local terms energy: -118.336816 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -359.864748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.864748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.864748 (E_RNA) where: Base-Base interactions energy: -251.236 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.278 local terms energy: -108.350274 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -340.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.757844 (E_RNA) where: Base-Base interactions energy: -229.966 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.544 local terms energy: -110.248258 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -325.693134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.693134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.693134 (E_RNA) where: Base-Base interactions energy: -217.632 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.199 local terms energy: -107.862697 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -303.083482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.083482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.083482 (E_RNA) where: Base-Base interactions energy: -209.245 where: short stacking energy: -82.067 Base-Backbone interact. energy: -1.026 local terms energy: -92.813320 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -280.850532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.850532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.850532 (E_RNA) where: Base-Base interactions energy: -184.146 where: short stacking energy: -94.787 Base-Backbone interact. energy: -0.008 local terms energy: -96.695922 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -281.670474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.670474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.670474 (E_RNA) where: Base-Base interactions energy: -178.321 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.830 local terms energy: -102.520272 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -183.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.634449 (E_RNA) where: Base-Base interactions energy: -100.067 where: short stacking energy: -56.943 Base-Backbone interact. energy: 1.475 local terms energy: -85.042366 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -13.049 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: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -164.781016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.781016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.781016 (E_RNA) where: Base-Base interactions energy: -91.749 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.757 local terms energy: -72.275208 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -2.661 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.200489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.200489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.200489 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -48.867 Base-Backbone interact. energy: -0.366 local terms energy: -65.620240 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -7.460 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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -374.350236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.350236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.350236 (E_RNA) where: Base-Base interactions energy: -248.116 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.421 local terms energy: -125.813060 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -353.693584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.693584 (E_RNA) where: Base-Base interactions energy: -230.056 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.016 local terms energy: -123.622196 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -339.672683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.672683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.672683 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.162 local terms energy: -102.793401 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -12.199 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -334.680394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.680394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.680394 (E_RNA) where: Base-Base interactions energy: -228.703 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.395 local terms energy: -105.583207 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -20.999 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: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -305.375855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.375855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.375855 (E_RNA) where: Base-Base interactions energy: -210.249 where: short stacking energy: -86.491 Base-Backbone interact. energy: -1.594 local terms energy: -93.533256 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -265.976801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.976801 (E_RNA) where: Base-Base interactions energy: -177.713 where: short stacking energy: -82.670 Base-Backbone interact. energy: -0.506 local terms energy: -87.757956 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -280.076323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.076323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.076323 (E_RNA) where: Base-Base interactions energy: -185.308 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.763 local terms energy: -94.005667 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -134.066662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.066662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.066662 (E_RNA) where: Base-Base interactions energy: -58.290 where: short stacking energy: -43.102 Base-Backbone interact. energy: 0.256 local terms energy: -76.033453 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -171.828156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.828156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.828156 (E_RNA) where: Base-Base interactions energy: -86.390 where: short stacking energy: -61.446 Base-Backbone interact. energy: -1.478 local terms energy: -83.960188 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -8.226 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -110.707599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.707599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.707599 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -39.648 Base-Backbone interact. energy: 0.140 local terms energy: -71.300282 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -10.260 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -352.411012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.411012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.411012 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -104.269 Base-Backbone interact. energy: -0.640 local terms energy: -115.697264 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -15.513 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: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -358.524525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.524525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.524525 (E_RNA) where: Base-Base interactions energy: -247.889 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.259 local terms energy: -110.376756 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -31.321 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -347.792023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.792023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.792023 (E_RNA) where: Base-Base interactions energy: -233.972 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.125 local terms energy: -113.695783 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.213 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -338.594082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.594082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.594082 (E_RNA) where: Base-Base interactions energy: -224.418 where: short stacking energy: -96.639 Base-Backbone interact. energy: -0.064 local terms energy: -114.111595 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -17.096 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -272.833252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.833252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.833252 (E_RNA) where: Base-Base interactions energy: -176.200 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.653 local terms energy: -95.980634 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -315.817882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.817882 (E_RNA) where: Base-Base interactions energy: -215.163 where: short stacking energy: -83.255 Base-Backbone interact. energy: -1.135 local terms energy: -99.520212 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -8.653 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -258.489616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.489616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.489616 (E_RNA) where: Base-Base interactions energy: -162.964 where: short stacking energy: -81.495 Base-Backbone interact. energy: 0.629 local terms energy: -96.155029 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -20.001 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: 92 Temperature: 1.250000 Total energy: -131.694706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.694706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.694706 (E_RNA) where: Base-Base interactions energy: -62.641 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.262 local terms energy: -68.792203 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -198.171640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.171640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.171640 (E_RNA) where: Base-Base interactions energy: -127.696 where: short stacking energy: -63.616 Base-Backbone interact. energy: 1.508 local terms energy: -71.983179 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -117.320252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.320252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.320252 (E_RNA) where: Base-Base interactions energy: -46.050 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.772 local terms energy: -70.497946 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -375.838913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.838913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.838913 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.071 local terms energy: -128.476260 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -371.345630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345630 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.079 local terms energy: -114.422176 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -350.744409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.744409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.744409 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.365 local terms energy: -116.658951 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -344.711721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.711721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.711721 (E_RNA) where: Base-Base interactions energy: -233.005 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.162 local terms energy: -111.544611 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -303.110293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.110293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.110293 (E_RNA) where: Base-Base interactions energy: -204.446 where: short stacking energy: -92.803 Base-Backbone interact. energy: 4.361 local terms energy: -103.025516 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -314.222476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.222476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.222476 (E_RNA) where: Base-Base interactions energy: -209.182 where: short stacking energy: -81.932 Base-Backbone interact. energy: -1.943 local terms energy: -103.097143 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.444 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -280.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.241067 (E_RNA) where: Base-Base interactions energy: -170.894 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.480 local terms energy: -108.867207 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -201.171846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.171846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.171846 (E_RNA) where: Base-Base interactions energy: -113.329 where: short stacking energy: -68.615 Base-Backbone interact. energy: -0.285 local terms energy: -87.557695 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -126.877633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.877633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.877633 (E_RNA) where: Base-Base interactions energy: -50.226 where: short stacking energy: -32.375 Base-Backbone interact. energy: -0.860 local terms energy: -75.791693 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: 2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -135.494382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.494382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.494382 (E_RNA) where: Base-Base interactions energy: -57.851 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.249 local terms energy: -77.394810 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -372.441524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.441524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.441524 (E_RNA) where: Base-Base interactions energy: -250.304 where: short stacking energy: -114.441 Base-Backbone interact. energy: 2.608 local terms energy: -124.745836 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -354.686593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.686593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.686593 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -110.038 Base-Backbone interact. energy: -2.091 local terms energy: -114.349060 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.563 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: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -348.332080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.332080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.332080 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.071 local terms energy: -117.245557 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -328.080052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.080052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.080052 (E_RNA) where: Base-Base interactions energy: -220.518 where: short stacking energy: -91.343 Base-Backbone interact. energy: 0.559 local terms energy: -108.121128 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -307.603613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.603613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.603613 (E_RNA) where: Base-Base interactions energy: -214.387 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.798 local terms energy: -92.418612 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -16.149 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -290.768378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.768378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.768378 (E_RNA) where: Base-Base interactions energy: -183.809 where: short stacking energy: -96.182 Base-Backbone interact. energy: 0.114 local terms energy: -107.073396 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -260.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.673389 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -80.361 Base-Backbone interact. energy: -0.212 local terms energy: -85.218424 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -19.336 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -189.698314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.698314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.698314 (E_RNA) where: Base-Base interactions energy: -111.873 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.693 local terms energy: -77.131540 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -11.943 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -119.595215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.595215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.595215 (E_RNA) where: Base-Base interactions energy: -58.892 where: short stacking energy: -45.113 Base-Backbone interact. energy: 0.902 local terms energy: -61.605266 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 0.873 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -111.050833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.050833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.050833 (E_RNA) where: Base-Base interactions energy: -42.731 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.196 local terms energy: -68.123553 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -368.718218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.718218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.718218 (E_RNA) where: Base-Base interactions energy: -251.209 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.100 local terms energy: -117.408958 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -345.842677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.842677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.842677 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -104.000 Base-Backbone interact. energy: -0.615 local terms energy: -112.040121 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -344.597973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.597973 (E_RNA) where: Base-Base interactions energy: -228.685 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.066 local terms energy: -115.847178 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -319.969648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.969648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.969648 (E_RNA) where: Base-Base interactions energy: -226.053 where: short stacking energy: -81.617 Base-Backbone interact. energy: -0.588 local terms energy: -93.328687 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -13.882 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -324.242592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.242592 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -95.605 Base-Backbone interact. energy: -1.145 local terms energy: -106.871208 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -279.903572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.903572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.903572 (E_RNA) where: Base-Base interactions energy: -177.077 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.216 local terms energy: -102.610386 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -21.654 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: 95 Temperature: 1.200000 Total energy: -254.557169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.557169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.557169 (E_RNA) where: Base-Base interactions energy: -173.649 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.351 local terms energy: -80.557524 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -13.417 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -182.837000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.837000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.837000 (E_RNA) where: Base-Base interactions energy: -94.114 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.169 local terms energy: -88.554215 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -127.230834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230834 (E_RNA) where: Base-Base interactions energy: -54.494 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.468 local terms energy: -72.268465 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -4.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -116.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.412229 (E_RNA) where: Base-Base interactions energy: -52.595 where: short stacking energy: -24.432 Base-Backbone interact. energy: -1.330 local terms energy: -62.486794 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: 1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -369.742432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.742432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.742432 (E_RNA) where: Base-Base interactions energy: -257.068 where: short stacking energy: -114.313 Base-Backbone interact. energy: -0.090 local terms energy: -112.584708 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -341.933796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.933796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.933796 (E_RNA) where: Base-Base interactions energy: -227.764 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.053 local terms energy: -114.116982 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -26.666 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -338.070684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.070684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.070684 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.632 local terms energy: -96.913767 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -21.641 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -342.972998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972998 (E_RNA) where: Base-Base interactions energy: -225.584 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.086 local terms energy: -117.302764 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -309.024364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.024364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.024364 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.314 local terms energy: -96.486513 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -322.312244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.312244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.312244 (E_RNA) where: Base-Base interactions energy: -214.513 where: short stacking energy: -93.907 Base-Backbone interact. energy: -0.513 local terms energy: -107.286878 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -16.314 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -270.734314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.734314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.734314 (E_RNA) where: Base-Base interactions energy: -177.686 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.009 local terms energy: -93.039831 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -21.486 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -152.370311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.370311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.370311 (E_RNA) where: Base-Base interactions energy: -80.346 where: short stacking energy: -52.253 Base-Backbone interact. energy: -0.302 local terms energy: -71.721774 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -4.814 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: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -132.397174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.397174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.397174 (E_RNA) where: Base-Base interactions energy: -63.569 where: short stacking energy: -43.280 Base-Backbone interact. energy: 5.420 local terms energy: -74.247547 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -7.577 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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -119.609240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.609240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.609240 (E_RNA) where: Base-Base interactions energy: -52.252 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.312 local terms energy: -67.044545 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -2.033 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -367.713115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.713115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.713115 (E_RNA) where: Base-Base interactions energy: -250.302 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.588 local terms energy: -116.823485 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -31.554 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -336.651854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.651854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.651854 (E_RNA) where: Base-Base interactions energy: -222.995 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.076 local terms energy: -113.580388 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -344.316629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.316629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.316629 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -91.149 Base-Backbone interact. energy: -0.887 local terms energy: -96.340364 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -24.029 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -324.576200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.576200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.576200 (E_RNA) where: Base-Base interactions energy: -223.086 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.029 local terms energy: -101.461245 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -317.317542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.317542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.317542 (E_RNA) where: Base-Base interactions energy: -221.730 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.092 local terms energy: -95.494738 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.719 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -312.431262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.431262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.431262 (E_RNA) where: Base-Base interactions energy: -219.505 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.161 local terms energy: -92.765268 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -262.159934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.159934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.159934 (E_RNA) where: Base-Base interactions energy: -171.752 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.109 local terms energy: -90.299005 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -156.514371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.514371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.514371 (E_RNA) where: Base-Base interactions energy: -85.862 where: short stacking energy: -52.611 Base-Backbone interact. energy: -1.166 local terms energy: -69.486234 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -153.717055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.717055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.717055 (E_RNA) where: Base-Base interactions energy: -76.343 where: short stacking energy: -58.022 Base-Backbone interact. energy: 0.405 local terms energy: -77.779643 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -114.015065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.015065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.015065 (E_RNA) where: Base-Base interactions energy: -45.652 where: short stacking energy: -23.388 Base-Backbone interact. energy: 1.323 local terms energy: -69.685704 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -372.739421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.739421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.739421 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -112.518 Base-Backbone interact. energy: 1.138 local terms energy: -114.407798 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -347.927221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.927221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.927221 (E_RNA) where: Base-Base interactions energy: -236.082 where: short stacking energy: -112.491 Base-Backbone interact. energy: -1.068 local terms energy: -110.777630 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -27.778 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -335.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.423679 (E_RNA) where: Base-Base interactions energy: -220.187 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.917 local terms energy: -114.319747 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -16.982 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -354.751036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.751036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.751036 (E_RNA) where: Base-Base interactions energy: -243.071 where: short stacking energy: -98.529 Base-Backbone interact. energy: -0.430 local terms energy: -111.250622 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -25.691 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: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -330.474875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.474875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.474875 (E_RNA) where: Base-Base interactions energy: -232.367 where: short stacking energy: -105.782 Base-Backbone interact. energy: 0.192 local terms energy: -98.299794 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -30.292 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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -322.335233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.335233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.335233 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.489 local terms energy: -107.800216 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -266.309428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.309428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.309428 (E_RNA) where: Base-Base interactions energy: -177.008 where: short stacking energy: -85.022 Base-Backbone interact. energy: 1.807 local terms energy: -91.108584 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -154.553309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.553309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.553309 (E_RNA) where: Base-Base interactions energy: -79.186 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.240 local terms energy: -75.126544 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -113.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.103114 (E_RNA) where: Base-Base interactions energy: -54.372 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.984 local terms energy: -57.747694 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: 6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -114.153483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.153483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.153483 (E_RNA) where: Base-Base interactions energy: -34.348 where: short stacking energy: -27.381 Base-Backbone interact. energy: -0.326 local terms energy: -79.479348 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -371.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948500 (E_RNA) where: Base-Base interactions energy: -254.240 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.086 local terms energy: -117.622480 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -350.453820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.453820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.453820 (E_RNA) where: Base-Base interactions energy: -242.917 where: short stacking energy: -106.320 Base-Backbone interact. energy: -2.418 local terms energy: -105.119551 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -341.373513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.373513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.373513 (E_RNA) where: Base-Base interactions energy: -234.474 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.469 local terms energy: -106.430117 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -331.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.831272 (E_RNA) where: Base-Base interactions energy: -215.120 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.453 local terms energy: -116.258382 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -331.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.711773 (E_RNA) where: Base-Base interactions energy: -240.546 where: short stacking energy: -80.199 Base-Backbone interact. energy: 1.502 local terms energy: -92.667438 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -307.902563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.902563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.902563 (E_RNA) where: Base-Base interactions energy: -206.644 where: short stacking energy: -99.028 Base-Backbone interact. energy: -0.414 local terms energy: -100.844899 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -20.916 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -265.972396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.972396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.972396 (E_RNA) where: Base-Base interactions energy: -176.854 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.348 local terms energy: -88.769566 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -13.726 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -135.780917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.780917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.780917 (E_RNA) where: Base-Base interactions energy: -49.690 where: short stacking energy: -49.690 Base-Backbone interact. energy: -0.172 local terms energy: -85.918253 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -8.667 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -179.361983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.361983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.361983 (E_RNA) where: Base-Base interactions energy: -102.756 where: short stacking energy: -58.535 Base-Backbone interact. energy: -1.094 local terms energy: -75.511987 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -110.665552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.665552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.665552 (E_RNA) where: Base-Base interactions energy: -37.450 where: short stacking energy: -37.309 Base-Backbone interact. energy: 1.631 local terms energy: -74.847363 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -370.926156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926156 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -120.501 Base-Backbone interact. energy: 1.935 local terms energy: -115.426540 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -347.000872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.000872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.000872 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.640 local terms energy: -120.808685 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -354.730814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.730814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.730814 (E_RNA) where: Base-Base interactions energy: -236.538 where: short stacking energy: -115.296 Base-Backbone interact. energy: -0.032 local terms energy: -118.161134 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -325.083978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083978 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.132 local terms energy: -103.886867 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -22.764 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -346.620580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.620580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.620580 (E_RNA) where: Base-Base interactions energy: -242.010 where: short stacking energy: -104.624 Base-Backbone interact. energy: -0.206 local terms energy: -104.404776 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -335.030673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030673 (E_RNA) where: Base-Base interactions energy: -237.530 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.697 local terms energy: -96.803325 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -20.829 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -270.018391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.018391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.018391 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -74.574 Base-Backbone interact. energy: 0.058 local terms energy: -87.315231 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -15.692 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: 100 Temperature: 1.250000 Total energy: -147.621020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621020 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.246 local terms energy: -88.332643 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -113.115486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.115486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.115486 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -31.492 Base-Backbone interact. energy: 0.734 local terms energy: -73.706167 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -115.682508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.682508 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -41.801 Base-Backbone interact. energy: -0.469 local terms energy: -73.018930 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -372.534289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534289 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.451 local terms energy: -109.795681 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -353.447076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.447076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.447076 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.051 local terms energy: -114.913023 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -344.100098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.100098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.100098 (E_RNA) where: Base-Base interactions energy: -221.463 where: short stacking energy: -97.656 Base-Backbone interact. energy: -2.298 local terms energy: -120.339019 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -340.076849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.076849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.076849 (E_RNA) where: Base-Base interactions energy: -232.478 where: short stacking energy: -105.241 Base-Backbone interact. energy: -0.381 local terms energy: -107.217752 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -327.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.502316 (E_RNA) where: Base-Base interactions energy: -216.696 where: short stacking energy: -92.170 Base-Backbone interact. energy: 0.587 local terms energy: -111.393200 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -280.459799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.459799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.459799 (E_RNA) where: Base-Base interactions energy: -193.069 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.159 local terms energy: -87.231935 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -299.022528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.022528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.022528 (E_RNA) where: Base-Base interactions energy: -202.997 where: short stacking energy: -95.313 Base-Backbone interact. energy: -0.949 local terms energy: -95.076636 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -147.659686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.659686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.659686 (E_RNA) where: Base-Base interactions energy: -78.353 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.144 local terms energy: -69.162021 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -10.368 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -114.588674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588674 (E_RNA) where: Base-Base interactions energy: -55.990 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.369 local terms energy: -58.229681 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -13.328 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -113.591689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.591689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.591689 (E_RNA) where: Base-Base interactions energy: -52.759 where: short stacking energy: -40.558 Base-Backbone interact. energy: -0.316 local terms energy: -60.516661 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: 5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -367.808506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.808506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808506 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.103 local terms energy: -124.495396 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -359.110016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.110016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.110016 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.061 local terms energy: -121.046688 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -33.303 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -349.499531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.499531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.499531 (E_RNA) where: Base-Base interactions energy: -237.160 where: short stacking energy: -101.492 Base-Backbone interact. energy: -0.013 local terms energy: -112.326489 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -25.403 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -333.363901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363901 (E_RNA) where: Base-Base interactions energy: -225.753 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.343 local terms energy: -107.268535 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -25.662 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: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -328.949240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949240 (E_RNA) where: Base-Base interactions energy: -224.195 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.215 local terms energy: -104.540010 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -284.700342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.700342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.700342 (E_RNA) where: Base-Base interactions energy: -193.595 where: short stacking energy: -77.428 Base-Backbone interact. energy: -1.182 local terms energy: -89.923502 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -15.803 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -270.779865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.779865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.779865 (E_RNA) where: Base-Base interactions energy: -165.686 where: short stacking energy: -77.788 Base-Backbone interact. energy: -0.105 local terms energy: -104.988548 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -144.153030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.153030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.153030 (E_RNA) where: Base-Base interactions energy: -63.145 where: short stacking energy: -57.009 Base-Backbone interact. energy: -0.080 local terms energy: -80.928545 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -6.967 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -117.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.927742 (E_RNA) where: Base-Base interactions energy: -44.703 where: short stacking energy: -39.299 Base-Backbone interact. energy: 0.316 local terms energy: -73.540772 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -2.029 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -116.933449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.933449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.933449 (E_RNA) where: Base-Base interactions energy: -41.607 where: short stacking energy: -37.967 Base-Backbone interact. energy: -1.205 local terms energy: -74.121818 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -370.139661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.139661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.139661 (E_RNA) where: Base-Base interactions energy: -246.226 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.509 local terms energy: -123.404971 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -30.516 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -359.142638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.142638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.142638 (E_RNA) where: Base-Base interactions energy: -239.381 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.079 local terms energy: -119.682532 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -345.834548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.834548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.834548 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -102.807 Base-Backbone interact. energy: -0.034 local terms energy: -105.295937 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -335.377835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.377835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.377835 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -105.382 Base-Backbone interact. energy: 1.454 local terms energy: -108.832561 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -317.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.518991 (E_RNA) where: Base-Base interactions energy: -207.937 where: short stacking energy: -89.145 Base-Backbone interact. energy: -0.543 local terms energy: -109.039496 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -275.038484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.038484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.038484 (E_RNA) where: Base-Base interactions energy: -177.499 where: short stacking energy: -89.305 Base-Backbone interact. energy: -0.177 local terms energy: -97.362597 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -294.174217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.174217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.174217 (E_RNA) where: Base-Base interactions energy: -198.664 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.359 local terms energy: -95.151948 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -162.688284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.688284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.688284 (E_RNA) where: Base-Base interactions energy: -84.282 where: short stacking energy: -47.579 Base-Backbone interact. energy: -0.326 local terms energy: -78.079823 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: 3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -120.548070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.548070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.548070 (E_RNA) where: Base-Base interactions energy: -45.592 where: short stacking energy: -45.592 Base-Backbone interact. energy: -0.111 local terms energy: -74.845339 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -6.005 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -112.515581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.515581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.515581 (E_RNA) where: Base-Base interactions energy: -42.037 where: short stacking energy: -21.917 Base-Backbone interact. energy: -0.422 local terms energy: -70.056814 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -371.060713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.060713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.060713 (E_RNA) where: Base-Base interactions energy: -248.531 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.027 local terms energy: -122.502493 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -356.357990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.357990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.357990 (E_RNA) where: Base-Base interactions energy: -230.887 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.604 local terms energy: -124.867152 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -34.301 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -343.759818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.759818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.759818 (E_RNA) where: Base-Base interactions energy: -219.427 where: short stacking energy: -101.348 Base-Backbone interact. energy: -0.604 local terms energy: -123.729413 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -31.610 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -336.763683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.763683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.763683 (E_RNA) where: Base-Base interactions energy: -227.251 where: short stacking energy: -99.609 Base-Backbone interact. energy: 0.007 local terms energy: -109.519770 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.749 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -323.248552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.248552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.248552 (E_RNA) where: Base-Base interactions energy: -212.754 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.039 local terms energy: -110.456075 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -285.477158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.477158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.477158 (E_RNA) where: Base-Base interactions energy: -182.133 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.363 local terms energy: -102.981313 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -273.719038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.719038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.719038 (E_RNA) where: Base-Base interactions energy: -181.027 where: short stacking energy: -74.697 Base-Backbone interact. energy: 0.543 local terms energy: -93.234653 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -20.216 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: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -162.743951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.743951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.743951 (E_RNA) where: Base-Base interactions energy: -94.502 where: short stacking energy: -33.547 Base-Backbone interact. energy: 0.689 local terms energy: -68.930975 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -5.927 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -134.329446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.329446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.329446 (E_RNA) where: Base-Base interactions energy: -56.430 where: short stacking energy: -50.658 Base-Backbone interact. energy: -0.116 local terms energy: -77.783260 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -8.093 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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -125.480689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.480689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.480689 (E_RNA) where: Base-Base interactions energy: -51.805 where: short stacking energy: -38.095 Base-Backbone interact. energy: 0.191 local terms energy: -73.867421 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -379.236170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.236170 (E_RNA) where: Base-Base interactions energy: -255.216 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.121 local terms energy: -123.898607 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -34.448 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -365.228783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228783 (E_RNA) where: Base-Base interactions energy: -251.515 where: short stacking energy: -115.299 Base-Backbone interact. energy: -0.187 local terms energy: -113.526902 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -355.501455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.501455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.501455 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -103.686 Base-Backbone interact. energy: -1.671 local terms energy: -117.255989 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -339.935784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.935784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.935784 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -94.587 Base-Backbone interact. energy: 0.052 local terms energy: -116.874668 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -30.796 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -315.865257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.865257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.865257 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -93.460 Base-Backbone interact. energy: 0.003 local terms energy: -112.669295 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -26.255 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -281.537531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.537531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.537531 (E_RNA) where: Base-Base interactions energy: -182.351 where: short stacking energy: -80.009 Base-Backbone interact. energy: -0.310 local terms energy: -98.876527 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -275.070214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.070214 (E_RNA) where: Base-Base interactions energy: -172.270 where: short stacking energy: -88.840 Base-Backbone interact. energy: -0.176 local terms energy: -102.623672 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -176.905201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.905201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.905201 (E_RNA) where: Base-Base interactions energy: -99.800 where: short stacking energy: -48.868 Base-Backbone interact. energy: -0.284 local terms energy: -76.821913 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -129.548380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.548380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.548380 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.078 local terms energy: -74.394155 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -10.451 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -109.774867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.774867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774867 (E_RNA) where: Base-Base interactions energy: -36.256 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.199 local terms energy: -73.320344 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -7.983 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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -374.653820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.653820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.653820 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -114.914 Base-Backbone interact. energy: -1.004 local terms energy: -121.060749 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -34.741 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -352.909671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.909671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.909671 (E_RNA) where: Base-Base interactions energy: -241.955 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.240 local terms energy: -110.714773 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -338.239322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.239322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.239322 (E_RNA) where: Base-Base interactions energy: -232.562 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.210 local terms energy: -105.467489 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -338.697406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.697406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697406 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.110 local terms energy: -108.039289 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -26.505 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -311.531336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.531336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.531336 (E_RNA) where: Base-Base interactions energy: -219.949 where: short stacking energy: -99.813 Base-Backbone interact. energy: -0.471 local terms energy: -91.110893 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -297.594286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.594286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.594286 (E_RNA) where: Base-Base interactions energy: -211.907 where: short stacking energy: -82.365 Base-Backbone interact. energy: -1.377 local terms energy: -84.310125 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -268.864428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.864428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.864428 (E_RNA) where: Base-Base interactions energy: -177.572 where: short stacking energy: -82.922 Base-Backbone interact. energy: 0.084 local terms energy: -91.376373 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -180.325355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.325355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.325355 (E_RNA) where: Base-Base interactions energy: -105.226 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.314 local terms energy: -74.785387 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -130.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.895606 (E_RNA) where: Base-Base interactions energy: -60.538 where: short stacking energy: -60.538 Base-Backbone interact. energy: -0.144 local terms energy: -70.214154 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -10.026 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: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -146.849366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.849366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.849366 (E_RNA) where: Base-Base interactions energy: -73.317 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.245 local terms energy: -73.286893 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -362.590453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.590453 (E_RNA) where: Base-Base interactions energy: -245.556 where: short stacking energy: -107.021 Base-Backbone interact. energy: -0.219 local terms energy: -116.815273 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -32.658 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: 107 Temperature: 0.950000 Total energy: -355.527191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.527191 (E_RNA) where: Base-Base interactions energy: -236.224 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.170 local terms energy: -119.133816 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -344.289636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.289636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.289636 (E_RNA) where: Base-Base interactions energy: -232.103 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.153 local terms energy: -112.033117 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -29.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -318.493437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.493437 (E_RNA) where: Base-Base interactions energy: -207.034 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.305 local terms energy: -111.154709 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -328.486622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.486622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.486622 (E_RNA) where: Base-Base interactions energy: -224.870 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.140 local terms energy: -103.476574 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -17.541 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -275.295803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.295803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.295803 (E_RNA) where: Base-Base interactions energy: -174.403 where: short stacking energy: -84.073 Base-Backbone interact. energy: 0.304 local terms energy: -101.196430 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -306.302727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.302727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.302727 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -81.226 Base-Backbone interact. energy: 1.488 local terms energy: -98.893057 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -19.977 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -194.328474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.328474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.328474 (E_RNA) where: Base-Base interactions energy: -101.119 where: short stacking energy: -62.947 Base-Backbone interact. energy: 0.428 local terms energy: -93.637899 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -112.648459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.648459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.648459 (E_RNA) where: Base-Base interactions energy: -46.716 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.293 local terms energy: -65.640285 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -150.643470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.643470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.643470 (E_RNA) where: Base-Base interactions energy: -72.433 where: short stacking energy: -36.266 Base-Backbone interact. energy: 0.462 local terms energy: -78.671575 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -9.553 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -362.895977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.895977 (E_RNA) where: Base-Base interactions energy: -241.419 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.222 local terms energy: -121.255581 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -364.605892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.605892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.605892 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.978 local terms energy: -110.632742 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -314.971515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.971515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.971515 (E_RNA) where: Base-Base interactions energy: -209.872 where: short stacking energy: -84.731 Base-Backbone interact. energy: -0.576 local terms energy: -104.523951 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -15.510 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -332.050056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.050056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.050056 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -100.918 Base-Backbone interact. energy: -0.318 local terms energy: -110.968224 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -300.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.529742 (E_RNA) where: Base-Base interactions energy: -195.761 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.794 local terms energy: -103.974711 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.614 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -314.663902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.663902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.663902 (E_RNA) where: Base-Base interactions energy: -211.012 where: short stacking energy: -93.172 Base-Backbone interact. energy: -1.075 local terms energy: -102.577363 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -26.300 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -291.734991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.734991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.734991 (E_RNA) where: Base-Base interactions energy: -196.454 where: short stacking energy: -78.394 Base-Backbone interact. energy: -2.264 local terms energy: -93.016517 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -204.727279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.727279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.727279 (E_RNA) where: Base-Base interactions energy: -106.048 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.315 local terms energy: -98.364226 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -15.941 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -153.613510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.613510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.613510 (E_RNA) where: Base-Base interactions energy: -77.099 where: short stacking energy: -45.943 Base-Backbone interact. energy: -0.508 local terms energy: -76.006447 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -122.103192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.103192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.103192 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -48.488 Base-Backbone interact. energy: 0.630 local terms energy: -67.504835 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -364.104108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.104108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.104108 (E_RNA) where: Base-Base interactions energy: -246.761 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.059 local terms energy: -117.283775 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -349.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.880210 (E_RNA) where: Base-Base interactions energy: -242.846 where: short stacking energy: -102.199 Base-Backbone interact. energy: 0.153 local terms energy: -107.186648 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -319.865700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.865700 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.557 local terms energy: -96.891806 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -333.300588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.300588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.300588 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -91.425 Base-Backbone interact. energy: -0.235 local terms energy: -100.678787 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -14.811 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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -291.638538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.638538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.638538 (E_RNA) where: Base-Base interactions energy: -177.632 where: short stacking energy: -93.791 Base-Backbone interact. energy: 0.356 local terms energy: -114.362895 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -309.596029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.596029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.596029 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.453 local terms energy: -93.826190 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -308.465000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.465000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.465000 (E_RNA) where: Base-Base interactions energy: -207.636 where: short stacking energy: -98.528 Base-Backbone interact. energy: 0.527 local terms energy: -101.355572 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -143.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.839009 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.151 local terms energy: -83.542396 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -172.804031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.804031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.804031 (E_RNA) where: Base-Base interactions energy: -88.728 where: short stacking energy: -47.501 Base-Backbone interact. energy: -0.156 local terms energy: -83.919930 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -103.189997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.189997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.189997 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -27.413 Base-Backbone interact. energy: -0.017 local terms energy: -63.067749 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.266 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -376.239982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.239982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.239982 (E_RNA) where: Base-Base interactions energy: -260.307 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.111 local terms energy: -115.822161 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -358.352280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.352280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352280 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.104 local terms energy: -122.469727 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -33.374 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: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -345.883255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.883255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.883255 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.406 local terms energy: -108.411693 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -311.205352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.205352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205352 (E_RNA) where: Base-Base interactions energy: -214.639 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.132 local terms energy: -96.434701 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -302.939859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.939859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.939859 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -72.855 Base-Backbone interact. energy: -0.302 local terms energy: -90.933392 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -282.956259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.956259 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -90.199 Base-Backbone interact. energy: -0.842 local terms energy: -98.796582 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -12.799 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -305.738366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.738366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.738366 (E_RNA) where: Base-Base interactions energy: -215.351 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.110 local terms energy: -90.276995 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -20.040 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -131.199965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.199965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.199965 (E_RNA) where: Base-Base interactions energy: -60.145 where: short stacking energy: -48.370 Base-Backbone interact. energy: 0.437 local terms energy: -71.491229 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -131.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.660879 (E_RNA) where: Base-Base interactions energy: -51.673 where: short stacking energy: -43.001 Base-Backbone interact. energy: -0.342 local terms energy: -79.646297 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -6.582 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -181.969763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.969763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.969763 (E_RNA) where: Base-Base interactions energy: -97.827 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.220 local terms energy: -83.922454 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.471 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: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -371.866872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.866872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.866872 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -113.947 Base-Backbone interact. energy: -0.266 local terms energy: -112.316666 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.154 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: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -348.291254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.291254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.291254 (E_RNA) where: Base-Base interactions energy: -229.976 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.828 local terms energy: -117.487107 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.703 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -352.298674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.298674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.298674 (E_RNA) where: Base-Base interactions energy: -239.339 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.393 local terms energy: -112.566875 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -32.669 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: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -321.940345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.940345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940345 (E_RNA) where: Base-Base interactions energy: -222.745 where: short stacking energy: -95.057 Base-Backbone interact. energy: -0.890 local terms energy: -98.305229 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -321.899674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.899674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.899674 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.142 local terms energy: -102.062134 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -300.696117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.696117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.696117 (E_RNA) where: Base-Base interactions energy: -199.667 where: short stacking energy: -92.027 Base-Backbone interact. energy: -0.128 local terms energy: -100.900959 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -266.282825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.282825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.282825 (E_RNA) where: Base-Base interactions energy: -163.173 where: short stacking energy: -68.926 Base-Backbone interact. energy: -0.602 local terms energy: -102.507867 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -22.012 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -121.602207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.602207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.602207 (E_RNA) where: Base-Base interactions energy: -55.876 where: short stacking energy: -37.212 Base-Backbone interact. energy: 0.466 local terms energy: -66.192276 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -1.387 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -114.827475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.827475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.827475 (E_RNA) where: Base-Base interactions energy: -44.087 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.142 local terms energy: -70.598571 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -169.334710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.334710 (E_RNA) where: Base-Base interactions energy: -86.890 where: short stacking energy: -50.492 Base-Backbone interact. energy: -0.442 local terms energy: -82.002741 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -8.975 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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -364.423170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.423170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.423170 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -106.449 Base-Backbone interact. energy: -0.847 local terms energy: -117.645655 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -31.505 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: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -350.759038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.759038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.759038 (E_RNA) where: Base-Base interactions energy: -238.889 where: short stacking energy: -107.163 Base-Backbone interact. energy: -0.056 local terms energy: -111.814110 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -362.315296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.315296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.315296 (E_RNA) where: Base-Base interactions energy: -245.724 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.122 local terms energy: -116.468698 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -306.988328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.988328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.988328 (E_RNA) where: Base-Base interactions energy: -213.929 where: short stacking energy: -85.933 Base-Backbone interact. energy: 3.341 local terms energy: -96.400650 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -305.812378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.812378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.812378 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -94.998 Base-Backbone interact. energy: -0.465 local terms energy: -99.039275 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -302.190988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.190988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.190988 (E_RNA) where: Base-Base interactions energy: -202.288 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.255 local terms energy: -99.648090 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -277.142130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.142130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.142130 (E_RNA) where: Base-Base interactions energy: -181.395 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.659 local terms energy: -95.088169 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -161.161357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.161357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.161357 (E_RNA) where: Base-Base interactions energy: -81.068 where: short stacking energy: -51.373 Base-Backbone interact. energy: 0.487 local terms energy: -80.580051 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -8.388 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -169.349907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.349907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.349907 (E_RNA) where: Base-Base interactions energy: -103.027 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.543 local terms energy: -65.780338 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -12.822 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -119.498285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.498285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.498285 (E_RNA) where: Base-Base interactions energy: -47.091 where: short stacking energy: -40.548 Base-Backbone interact. energy: 0.061 local terms energy: -72.467635 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -371.246920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.246920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.246920 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -107.652 Base-Backbone interact. energy: -0.046 local terms energy: -117.093405 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -357.974825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.974825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.974825 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -107.973 Base-Backbone interact. energy: 0.017 local terms energy: -118.627955 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -20.057 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: 113 Temperature: 1.000000 Total energy: -334.001408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.001408 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.013 local terms energy: -107.707866 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -10.384 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -330.484360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.484360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.484360 (E_RNA) where: Base-Base interactions energy: -227.074 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.003 local terms energy: -103.407233 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -312.882151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.882151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.882151 (E_RNA) where: Base-Base interactions energy: -215.740 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.866 local terms energy: -96.276690 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -330.116285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.116285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.116285 (E_RNA) where: Base-Base interactions energy: -220.122 where: short stacking energy: -94.872 Base-Backbone interact. energy: -0.155 local terms energy: -109.839868 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -269.169176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.169176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.169176 (E_RNA) where: Base-Base interactions energy: -171.611 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.837 local terms energy: -96.720945 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -155.586622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.586622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.586622 (E_RNA) where: Base-Base interactions energy: -80.402 where: short stacking energy: -47.686 Base-Backbone interact. energy: 1.385 local terms energy: -76.569286 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -196.675386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.675386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.675386 (E_RNA) where: Base-Base interactions energy: -124.467 where: short stacking energy: -64.867 Base-Backbone interact. energy: 1.791 local terms energy: -73.998959 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -124.237853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.237853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237853 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.378 local terms energy: -78.819481 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -10.448 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -368.425200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.425200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.425200 (E_RNA) where: Base-Base interactions energy: -251.804 where: short stacking energy: -108.141 Base-Backbone interact. energy: -0.750 local terms energy: -115.871655 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.117 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: 114 Temperature: 0.950000 Total energy: -352.123224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.123224 (E_RNA) where: Base-Base interactions energy: -236.190 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.202 local terms energy: -115.732104 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -327.579787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.579787 (E_RNA) where: Base-Base interactions energy: -210.048 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.414 local terms energy: -117.117991 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -336.047589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.047589 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -97.350 Base-Backbone interact. energy: 0.069 local terms energy: -102.409651 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -312.852532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.852532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.852532 (E_RNA) where: Base-Base interactions energy: -220.129 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.406 local terms energy: -92.317754 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -316.757894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.757894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.757894 (E_RNA) where: Base-Base interactions energy: -214.256 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.371 local terms energy: -102.130562 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -278.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.550504 (E_RNA) where: Base-Base interactions energy: -176.204 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.046 local terms energy: -102.300082 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -20.331 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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -133.786689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.786689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.786689 (E_RNA) where: Base-Base interactions energy: -57.928 where: short stacking energy: -44.836 Base-Backbone interact. energy: -0.172 local terms energy: -75.686071 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -210.154346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.154346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.154346 (E_RNA) where: Base-Base interactions energy: -127.030 where: short stacking energy: -59.151 Base-Backbone interact. energy: -0.046 local terms energy: -83.078227 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -104.762746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.762746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.762746 (E_RNA) where: Base-Base interactions energy: -31.117 where: short stacking energy: -29.697 Base-Backbone interact. energy: -0.261 local terms energy: -73.385001 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -369.792682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.792682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.792682 (E_RNA) where: Base-Base interactions energy: -257.096 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.799 local terms energy: -111.897054 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -18.560 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -343.775196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.775196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775196 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.725 local terms energy: -106.085758 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -340.963708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963708 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -98.564 Base-Backbone interact. energy: -0.093 local terms energy: -116.336129 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -335.470713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.470713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.470713 (E_RNA) where: Base-Base interactions energy: -223.471 where: short stacking energy: -103.671 Base-Backbone interact. energy: -0.019 local terms energy: -111.980595 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -327.220380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.220380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.220380 (E_RNA) where: Base-Base interactions energy: -211.425 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.386 local terms energy: -115.410037 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -294.196307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.196307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.196307 (E_RNA) where: Base-Base interactions energy: -185.760 where: short stacking energy: -94.822 Base-Backbone interact. energy: -0.333 local terms energy: -108.103612 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -277.410397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.410397 (E_RNA) where: Base-Base interactions energy: -195.202 where: short stacking energy: -69.375 Base-Backbone interact. energy: 1.121 local terms energy: -83.329047 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -220.897518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.897518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897518 (E_RNA) where: Base-Base interactions energy: -135.382 where: short stacking energy: -72.361 Base-Backbone interact. energy: -0.307 local terms energy: -85.207610 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -118.563409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.563409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.563409 (E_RNA) where: Base-Base interactions energy: -42.188 where: short stacking energy: -37.879 Base-Backbone interact. energy: -0.325 local terms energy: -76.050228 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -121.665124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.665124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.665124 (E_RNA) where: Base-Base interactions energy: -50.920 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.333 local terms energy: -70.411838 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -367.537965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.537965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.537965 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.129 local terms energy: -114.117435 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -29.327 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -346.599315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.599315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.599315 (E_RNA) where: Base-Base interactions energy: -224.484 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.944 local terms energy: -121.171777 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -345.339992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.339992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.339992 (E_RNA) where: Base-Base interactions energy: -230.183 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.316 local terms energy: -114.841305 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -326.645303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.645303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.645303 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.362 local terms energy: -94.725625 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -19.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -327.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.061078 (E_RNA) where: Base-Base interactions energy: -226.827 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.591 local terms energy: -99.643325 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -290.237641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.237641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.237641 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.167 local terms energy: -109.582223 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -266.256239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.256239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.256239 (E_RNA) where: Base-Base interactions energy: -174.978 where: short stacking energy: -71.710 Base-Backbone interact. energy: -0.597 local terms energy: -90.681341 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -217.951900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.951900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.951900 (E_RNA) where: Base-Base interactions energy: -138.149 where: short stacking energy: -60.305 Base-Backbone interact. energy: -0.541 local terms energy: -79.261660 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -118.755914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.755914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.755914 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.138 local terms energy: -71.532196 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -110.318280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.318280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.318280 (E_RNA) where: Base-Base interactions energy: -39.294 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.327 local terms energy: -70.697962 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -368.549555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.549555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.549555 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.138 local terms energy: -113.027647 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -353.277000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.277000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.277000 (E_RNA) where: Base-Base interactions energy: -230.305 where: short stacking energy: -102.426 Base-Backbone interact. energy: -0.016 local terms energy: -122.955696 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.133 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -337.552808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.552808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.552808 (E_RNA) where: Base-Base interactions energy: -226.289 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.047 local terms energy: -111.217273 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -32.123 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -343.313845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.313845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.313845 (E_RNA) where: Base-Base interactions energy: -225.985 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.393 local terms energy: -116.936342 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -299.854772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.854772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.854772 (E_RNA) where: Base-Base interactions energy: -207.584 where: short stacking energy: -92.487 Base-Backbone interact. energy: 3.499 local terms energy: -95.770215 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -263.599918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.599918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.599918 (E_RNA) where: Base-Base interactions energy: -186.361 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.499 local terms energy: -76.739553 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -251.053854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.053854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.053854 (E_RNA) where: Base-Base interactions energy: -151.748 where: short stacking energy: -76.035 Base-Backbone interact. energy: 0.831 local terms energy: -100.136981 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -15.980 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: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -256.389833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.389833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.389833 (E_RNA) where: Base-Base interactions energy: -162.081 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.125 local terms energy: -94.183829 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -118.822116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.822116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.822116 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -45.752 Base-Backbone interact. energy: 1.002 local terms energy: -72.019571 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -5.376 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: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -151.045828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.045828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.045828 (E_RNA) where: Base-Base interactions energy: -88.078 where: short stacking energy: -52.622 Base-Backbone interact. energy: -1.283 local terms energy: -61.684151 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -7.573 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -364.656541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.656541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.656541 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.182 local terms energy: -121.253476 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -367.064911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.064911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.064911 (E_RNA) where: Base-Base interactions energy: -250.764 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.084 local terms energy: -116.217051 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -342.224147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.224147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.224147 (E_RNA) where: Base-Base interactions energy: -229.645 where: short stacking energy: -101.850 Base-Backbone interact. energy: -0.206 local terms energy: -112.373229 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -17.549 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -327.596417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.596417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596417 (E_RNA) where: Base-Base interactions energy: -216.622 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.087 local terms energy: -110.887114 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -11.397 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -302.424978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.424978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.424978 (E_RNA) where: Base-Base interactions energy: -219.301 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.514 local terms energy: -82.609690 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -313.098670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.098670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.098670 (E_RNA) where: Base-Base interactions energy: -199.756 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.026 local terms energy: -113.316044 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -260.127985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.127985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.127985 (E_RNA) where: Base-Base interactions energy: -158.409 where: short stacking energy: -78.321 Base-Backbone interact. energy: -0.096 local terms energy: -101.622801 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -16.638 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -267.306862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.306862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.306862 (E_RNA) where: Base-Base interactions energy: -175.693 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.291 local terms energy: -91.322588 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -11.315 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: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -170.511269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.511269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.511269 (E_RNA) where: Base-Base interactions energy: -96.686 where: short stacking energy: -51.322 Base-Backbone interact. energy: 1.636 local terms energy: -75.461259 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -114.750022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.750022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.750022 (E_RNA) where: Base-Base interactions energy: -51.233 where: short stacking energy: -37.020 Base-Backbone interact. energy: -0.657 local terms energy: -62.860096 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: 1.330 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -364.868324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868324 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -114.847 Base-Backbone interact. energy: 1.193 local terms energy: -124.297092 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -31.725 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -364.072942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.072942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.072942 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -107.638 Base-Backbone interact. energy: 0.166 local terms energy: -120.446810 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -33.041 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -340.762585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.762585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.762585 (E_RNA) where: Base-Base interactions energy: -226.851 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.177 local terms energy: -113.733990 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -29.151 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: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -290.697676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.697676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.697676 (E_RNA) where: Base-Base interactions energy: -208.057 where: short stacking energy: -71.496 Base-Backbone interact. energy: 2.168 local terms energy: -84.808712 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -5.305 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -297.885938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.885938 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -83.654 Base-Backbone interact. energy: -0.693 local terms energy: -86.401017 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -322.103853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.103853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.103853 (E_RNA) where: Base-Base interactions energy: -210.450 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.097 local terms energy: -111.556547 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -261.882569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.882569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882569 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -70.720 Base-Backbone interact. energy: 0.649 local terms energy: -92.757998 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -13.676 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -252.204199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.204199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.204199 (E_RNA) where: Base-Base interactions energy: -164.151 where: short stacking energy: -73.360 Base-Backbone interact. energy: -0.957 local terms energy: -87.096021 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -165.432528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.432528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.432528 (E_RNA) where: Base-Base interactions energy: -90.249 where: short stacking energy: -51.493 Base-Backbone interact. energy: 0.394 local terms energy: -75.578149 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -129.703645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.703645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.703645 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -57.081 Base-Backbone interact. energy: -0.408 local terms energy: -69.498287 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.598 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -359.218220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.218220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.218220 (E_RNA) where: Base-Base interactions energy: -242.704 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.393 local terms energy: -116.121086 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -368.281149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.281149 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -115.913 Base-Backbone interact. energy: 0.101 local terms energy: -116.201354 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -332.312165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.312165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312165 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -96.027 Base-Backbone interact. energy: -1.379 local terms energy: -101.911103 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.957 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: 4, replica: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -308.398466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.398466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.398466 (E_RNA) where: Base-Base interactions energy: -212.114 where: short stacking energy: -81.000 Base-Backbone interact. energy: -1.237 local terms energy: -95.047560 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -16.054 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: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -335.275453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.275453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.275453 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.350 local terms energy: -113.894526 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -300.963035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.963035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.963035 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.458 local terms energy: -96.560633 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -25.878 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -261.587794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.587794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.587794 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.282 local terms energy: -94.608237 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -14.904 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: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -260.456421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.456421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.456421 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.041 local terms energy: -99.083850 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -134.927010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.927010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.927010 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -32.946 Base-Backbone interact. energy: 1.756 local terms energy: -81.654311 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -5.362 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: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -121.898230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.898230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.898230 (E_RNA) where: Base-Base interactions energy: -51.322 where: short stacking energy: -42.635 Base-Backbone interact. energy: -0.664 local terms energy: -69.912144 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -7.092 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -358.134590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.134590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134590 (E_RNA) where: Base-Base interactions energy: -240.697 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.103 local terms energy: -117.335075 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -354.009235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.009235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.009235 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.813 local terms energy: -105.621512 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -346.111987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.111987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.111987 (E_RNA) where: Base-Base interactions energy: -234.839 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.312 local terms energy: -110.960544 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -346.994549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.994549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994549 (E_RNA) where: Base-Base interactions energy: -230.114 where: short stacking energy: -100.412 Base-Backbone interact. energy: -0.016 local terms energy: -116.864627 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -30.701 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: 121 Temperature: 1.100000 Total energy: -291.287134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.287134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.287134 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -72.320 Base-Backbone interact. energy: -0.545 local terms energy: -86.195799 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -9.149 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -302.183063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.183063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.183063 (E_RNA) where: Base-Base interactions energy: -188.991 where: short stacking energy: -85.527 Base-Backbone interact. energy: -0.373 local terms energy: -112.818988 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -263.721020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.721020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.721020 (E_RNA) where: Base-Base interactions energy: -174.980 where: short stacking energy: -72.675 Base-Backbone interact. energy: -0.128 local terms energy: -88.613352 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -246.203311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.203311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.203311 (E_RNA) where: Base-Base interactions energy: -155.751 where: short stacking energy: -81.556 Base-Backbone interact. energy: -0.149 local terms energy: -90.303463 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -139.496841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.496841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.496841 (E_RNA) where: Base-Base interactions energy: -56.443 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.186 local terms energy: -82.868460 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -112.035618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.035618 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -31.765 Base-Backbone interact. energy: -0.495 local terms energy: -67.237896 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -362.380498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.380498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.380498 (E_RNA) where: Base-Base interactions energy: -240.410 where: short stacking energy: -118.959 Base-Backbone interact. energy: -0.038 local terms energy: -121.931870 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -34.573 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: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -365.738586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.738586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.738586 (E_RNA) where: Base-Base interactions energy: -242.612 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.331 local terms energy: -122.795715 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.233 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: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -356.780821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.780821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.780821 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.062 local terms energy: -120.606726 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -334.978095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.978095 (E_RNA) where: Base-Base interactions energy: -230.789 where: short stacking energy: -99.904 Base-Backbone interact. energy: -2.291 local terms energy: -101.897563 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.308 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -310.914244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.914244 (E_RNA) where: Base-Base interactions energy: -213.379 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.256 local terms energy: -97.279541 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -288.641912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.641912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.641912 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.163 local terms energy: -83.813455 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -250.096168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.096168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.096168 (E_RNA) where: Base-Base interactions energy: -165.889 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.819 local terms energy: -83.388137 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -266.852078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.852078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.852078 (E_RNA) where: Base-Base interactions energy: -173.771 where: short stacking energy: -77.011 Base-Backbone interact. energy: -0.191 local terms energy: -92.889769 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -113.841300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.841300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.841300 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -35.879 Base-Backbone interact. energy: 1.252 local terms energy: -68.824865 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -119.203376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.203376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.203376 (E_RNA) where: Base-Base interactions energy: -40.875 where: short stacking energy: -33.018 Base-Backbone interact. energy: -0.667 local terms energy: -77.662138 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -357.332351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.332351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.332351 (E_RNA) where: Base-Base interactions energy: -239.452 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.150 local terms energy: -117.730756 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -355.357493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.357493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.357493 (E_RNA) where: Base-Base interactions energy: -241.338 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.365 local terms energy: -113.653966 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -357.855736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.855736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.855736 (E_RNA) where: Base-Base interactions energy: -231.853 where: short stacking energy: -105.402 Base-Backbone interact. energy: -0.094 local terms energy: -125.908995 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -324.822794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.822794 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.018 local terms energy: -105.221407 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -319.295496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.295496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.295496 (E_RNA) where: Base-Base interactions energy: -218.762 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.400 local terms energy: -100.133365 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -288.021504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.021504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.021504 (E_RNA) where: Base-Base interactions energy: -194.220 where: short stacking energy: -76.063 Base-Backbone interact. energy: -1.414 local terms energy: -92.387865 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -262.245987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.245987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.245987 (E_RNA) where: Base-Base interactions energy: -165.063 where: short stacking energy: -81.565 Base-Backbone interact. energy: -0.398 local terms energy: -96.784831 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -247.705927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.705927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.705927 (E_RNA) where: Base-Base interactions energy: -161.140 where: short stacking energy: -73.573 Base-Backbone interact. energy: -1.486 local terms energy: -85.080014 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -15.452 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: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -119.863949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.863949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863949 (E_RNA) where: Base-Base interactions energy: -31.565 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.166 local terms energy: -88.133001 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -104.026344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.026344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.026344 (E_RNA) where: Base-Base interactions energy: -30.289 where: short stacking energy: -28.184 Base-Backbone interact. energy: -0.132 local terms energy: -73.604597 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -360.201099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.201099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.201099 (E_RNA) where: Base-Base interactions energy: -246.995 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.078 local terms energy: -113.128302 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -357.779028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.779028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.779028 (E_RNA) where: Base-Base interactions energy: -244.148 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.852 local terms energy: -112.778996 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -31.089 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -329.169059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169059 (E_RNA) where: Base-Base interactions energy: -216.415 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.106 local terms energy: -112.648059 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -337.385455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.385455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.385455 (E_RNA) where: Base-Base interactions energy: -230.605 where: short stacking energy: -102.803 Base-Backbone interact. energy: -0.318 local terms energy: -106.462286 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -28.861 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: 124 Temperature: 1.100000 Total energy: -316.158722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.158722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.158722 (E_RNA) where: Base-Base interactions energy: -219.624 where: short stacking energy: -89.455 Base-Backbone interact. energy: 0.076 local terms energy: -96.610390 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -16.485 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -290.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.485604 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.918 local terms energy: -90.831850 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -15.799 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: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -258.112735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112735 (E_RNA) where: Base-Base interactions energy: -170.285 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.865 local terms energy: -86.962682 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -242.425809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.425809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.425809 (E_RNA) where: Base-Base interactions energy: -146.688 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.481 local terms energy: -95.256720 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -174.682617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.682617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.682617 (E_RNA) where: Base-Base interactions energy: -98.170 where: short stacking energy: -49.079 Base-Backbone interact. energy: 3.030 local terms energy: -79.542237 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -110.211107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211107 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -40.359 Base-Backbone interact. energy: 0.578 local terms energy: -70.430900 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -11.643 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: 125 Temperature: 0.900000 Total energy: -370.704075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.704075 (E_RNA) where: Base-Base interactions energy: -250.616 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.128 local terms energy: -119.960681 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -30.752 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -363.610318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.610318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610318 (E_RNA) where: Base-Base interactions energy: -249.354 where: short stacking energy: -113.288 Base-Backbone interact. energy: 1.111 local terms energy: -115.366551 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.993 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -330.456913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.456913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.456913 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -96.641 Base-Backbone interact. energy: -1.118 local terms energy: -113.241244 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -22.412 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -341.480992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.480992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.480992 (E_RNA) where: Base-Base interactions energy: -241.047 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.057 local terms energy: -100.376826 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -12.854 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -318.272961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.272961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.272961 (E_RNA) where: Base-Base interactions energy: -208.893 where: short stacking energy: -77.783 Base-Backbone interact. energy: 0.943 local terms energy: -110.322551 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -23.164 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: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -271.783490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.783490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.783490 (E_RNA) where: Base-Base interactions energy: -166.102 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.629 local terms energy: -105.052851 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -284.290581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.290581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.290581 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -82.444 Base-Backbone interact. energy: -0.382 local terms energy: -82.073081 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -15.649 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: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -201.221122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.221122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.221122 (E_RNA) where: Base-Base interactions energy: -113.851 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.124 local terms energy: -87.246678 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -216.061267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.061267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.061267 (E_RNA) where: Base-Base interactions energy: -136.393 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.240 local terms energy: -79.427543 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -13.753 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: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -128.344688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.344688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.344688 (E_RNA) where: Base-Base interactions energy: -54.942 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.985 local terms energy: -72.417761 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -364.543818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.543818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.543818 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.455 local terms energy: -118.668851 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -360.551018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.551018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.551018 (E_RNA) where: Base-Base interactions energy: -238.057 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.095 local terms energy: -122.399681 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -336.680066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.680066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.680066 (E_RNA) where: Base-Base interactions energy: -223.901 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.068 local terms energy: -112.710740 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -316.829160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.829160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.829160 (E_RNA) where: Base-Base interactions energy: -210.311 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.635 local terms energy: -105.883422 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.933 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -315.487761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.487761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.487761 (E_RNA) where: Base-Base interactions energy: -210.750 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.024 local terms energy: -104.713721 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -24.953 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -275.997628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.997628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.997628 (E_RNA) where: Base-Base interactions energy: -171.370 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.192 local terms energy: -104.435492 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -21.675 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: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -274.539501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.539501 (E_RNA) where: Base-Base interactions energy: -188.167 where: short stacking energy: -76.614 Base-Backbone interact. energy: -0.447 local terms energy: -85.925852 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -12.700 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: 126 Temperature: 1.250000 Total energy: -210.457296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.457296 (E_RNA) where: Base-Base interactions energy: -119.849 where: short stacking energy: -70.333 Base-Backbone interact. energy: 0.729 local terms energy: -91.337031 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -17.294 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -214.588337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588337 (E_RNA) where: Base-Base interactions energy: -123.921 where: short stacking energy: -55.422 Base-Backbone interact. energy: -0.158 local terms energy: -90.508899 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -14.652 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -129.536124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.536124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.536124 (E_RNA) where: Base-Base interactions energy: -56.689 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.759 local terms energy: -72.087677 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: 1.240 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -362.146611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146611 (E_RNA) where: Base-Base interactions energy: -240.942 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.042 local terms energy: -121.162292 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -347.141466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.141466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.141466 (E_RNA) where: Base-Base interactions energy: -230.442 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.055 local terms energy: -116.644543 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -346.846942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.846942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.846942 (E_RNA) where: Base-Base interactions energy: -230.584 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.065 local terms energy: -116.197363 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -323.520145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.520145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.520145 (E_RNA) where: Base-Base interactions energy: -212.742 where: short stacking energy: -94.858 Base-Backbone interact. energy: -0.103 local terms energy: -110.675501 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -319.159649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.159649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.159649 (E_RNA) where: Base-Base interactions energy: -222.050 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.131 local terms energy: -96.979413 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.757 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: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -293.009456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.009456 (E_RNA) where: Base-Base interactions energy: -211.100 where: short stacking energy: -76.041 Base-Backbone interact. energy: -1.880 local terms energy: -80.028895 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -9.726 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: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -255.588664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.588664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588664 (E_RNA) where: Base-Base interactions energy: -168.973 where: short stacking energy: -77.970 Base-Backbone interact. energy: 1.656 local terms energy: -88.272479 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -14.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -181.479514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.479514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.479514 (E_RNA) where: Base-Base interactions energy: -98.211 where: short stacking energy: -54.184 Base-Backbone interact. energy: -0.852 local terms energy: -82.416017 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -194.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.982426 (E_RNA) where: Base-Base interactions energy: -117.055 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.625 local terms energy: -77.301808 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -120.342672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.342672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.342672 (E_RNA) where: Base-Base interactions energy: -50.038 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.175 local terms energy: -70.130007 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -1.219 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: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -354.657906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.657906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.657906 (E_RNA) where: Base-Base interactions energy: -238.058 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.681 local terms energy: -115.919793 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -354.704912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.704912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.704912 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -111.468 Base-Backbone interact. energy: -0.407 local terms energy: -115.995757 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -343.593052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.593052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.593052 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -107.599 Base-Backbone interact. energy: 0.328 local terms energy: -115.456909 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -346.457178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.457178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457178 (E_RNA) where: Base-Base interactions energy: -232.693 where: short stacking energy: -101.230 Base-Backbone interact. energy: -0.169 local terms energy: -113.594721 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -313.535456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.535456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.535456 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.166 local terms energy: -93.549771 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -289.894836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.894836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.894836 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -71.310 Base-Backbone interact. energy: 0.855 local terms energy: -93.883272 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -16.426 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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -261.404159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.404159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.404159 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.317 local terms energy: -88.854847 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -237.109053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.109053 (E_RNA) where: Base-Base interactions energy: -152.747 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.157 local terms energy: -84.204823 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -14.220 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -170.001325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.001325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.001325 (E_RNA) where: Base-Base interactions energy: -104.599 where: short stacking energy: -56.688 Base-Backbone interact. energy: 0.982 local terms energy: -66.383697 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -105.919364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.919364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.919364 (E_RNA) where: Base-Base interactions energy: -45.649 where: short stacking energy: -44.783 Base-Backbone interact. energy: -0.234 local terms energy: -60.036173 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -358.222946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.222946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.222946 (E_RNA) where: Base-Base interactions energy: -237.406 where: short stacking energy: -106.788 Base-Backbone interact. energy: -0.010 local terms energy: -120.806975 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -364.125226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.125226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.125226 (E_RNA) where: Base-Base interactions energy: -242.121 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.119 local terms energy: -121.885997 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -30.734 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: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -338.875149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.875149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.875149 (E_RNA) where: Base-Base interactions energy: -236.437 where: short stacking energy: -108.337 Base-Backbone interact. energy: -0.082 local terms energy: -102.356209 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -334.962548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.962548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.962548 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.113 local terms energy: -107.258220 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -13.082 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -325.676169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676169 (E_RNA) where: Base-Base interactions energy: -218.640 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.152 local terms energy: -106.884407 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -299.309100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.309100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.309100 (E_RNA) where: Base-Base interactions energy: -208.229 where: short stacking energy: -79.915 Base-Backbone interact. energy: -0.264 local terms energy: -90.816158 where: bonds (distance) C4'-P energy: -11.296 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -17.732 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -257.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.893177 (E_RNA) where: Base-Base interactions energy: -170.225 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.084 local terms energy: -87.583967 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -245.754750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.754750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.754750 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.393 local terms energy: -87.427328 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -202.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.361245 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -62.260 Base-Backbone interact. energy: -0.475 local terms energy: -84.053939 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -108.465927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.465927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.465927 (E_RNA) where: Base-Base interactions energy: -41.849 where: short stacking energy: -39.254 Base-Backbone interact. energy: -0.230 local terms energy: -66.387305 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -362.502788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.502788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.502788 (E_RNA) where: Base-Base interactions energy: -242.013 where: short stacking energy: -111.804 Base-Backbone interact. energy: -0.007 local terms energy: -120.482797 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -30.574 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -359.957545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.957545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.957545 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.797 local terms energy: -109.479090 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -32.643 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: 130 Temperature: 1.000000 Total energy: -336.876558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.876558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.876558 (E_RNA) where: Base-Base interactions energy: -227.275 where: short stacking energy: -86.932 Base-Backbone interact. energy: 1.771 local terms energy: -111.372706 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -329.879231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.879231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.879231 (E_RNA) where: Base-Base interactions energy: -218.461 where: short stacking energy: -98.289 Base-Backbone interact. energy: -1.775 local terms energy: -109.643840 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -330.317567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.317567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.317567 (E_RNA) where: Base-Base interactions energy: -225.745 where: short stacking energy: -85.234 Base-Backbone interact. energy: -1.177 local terms energy: -103.395054 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -298.441931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.441931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.441931 (E_RNA) where: Base-Base interactions energy: -208.144 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.095 local terms energy: -90.202945 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -21.216 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: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -259.288465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.288465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.288465 (E_RNA) where: Base-Base interactions energy: -166.602 where: short stacking energy: -76.207 Base-Backbone interact. energy: -0.092 local terms energy: -92.593975 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -245.973189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.973189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.973189 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.173 local terms energy: -91.812467 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -123.636404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.636404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.636404 (E_RNA) where: Base-Base interactions energy: -47.565 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.044 local terms energy: -76.027896 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -6.979 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -165.111448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.111448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.111448 (E_RNA) where: Base-Base interactions energy: -101.345 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.221 local terms energy: -63.544692 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -361.160402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.160402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.160402 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.036 local terms energy: -114.516797 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -30.795 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -352.845563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.845563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.845563 (E_RNA) where: Base-Base interactions energy: -236.091 where: short stacking energy: -105.800 Base-Backbone interact. energy: 0.191 local terms energy: -116.946367 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -349.281368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.281368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.281368 (E_RNA) where: Base-Base interactions energy: -235.816 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.655 local terms energy: -112.811000 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -317.229402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.229402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.229402 (E_RNA) where: Base-Base interactions energy: -211.357 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.681 local terms energy: -105.191304 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -21.835 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -301.934972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.934972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.934972 (E_RNA) where: Base-Base interactions energy: -208.982 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.710 local terms energy: -92.243043 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -276.285314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.285314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.285314 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -73.243 Base-Backbone interact. energy: -0.783 local terms energy: -105.342251 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -19.304 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -284.937967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.937967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937967 (E_RNA) where: Base-Base interactions energy: -195.340 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.336 local terms energy: -89.262458 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.275 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -228.393784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.393784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.393784 (E_RNA) where: Base-Base interactions energy: -144.654 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.269 local terms energy: -83.470594 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -124.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.046086 (E_RNA) where: Base-Base interactions energy: -43.871 where: short stacking energy: -43.613 Base-Backbone interact. energy: -1.185 local terms energy: -78.989725 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -9.571 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -166.166476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.166476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.166476 (E_RNA) where: Base-Base interactions energy: -97.707 where: short stacking energy: -56.137 Base-Backbone interact. energy: 0.108 local terms energy: -68.566701 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -356.184667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.184667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.184667 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -111.414 Base-Backbone interact. energy: -0.247 local terms energy: -114.478939 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -349.579101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.579101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.579101 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.033 local terms energy: -115.744175 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.490 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -346.408377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.408377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408377 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -111.306 Base-Backbone interact. energy: 0.466 local terms energy: -114.841368 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -318.949821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949821 (E_RNA) where: Base-Base interactions energy: -212.098 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.292 local terms energy: -106.560314 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -303.323791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.323791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.323791 (E_RNA) where: Base-Base interactions energy: -198.194 where: short stacking energy: -77.391 Base-Backbone interact. energy: -0.289 local terms energy: -104.840226 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -282.101576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.101576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.101576 (E_RNA) where: Base-Base interactions energy: -185.833 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.121 local terms energy: -96.147867 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.445 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -253.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.573312 (E_RNA) where: Base-Base interactions energy: -152.960 where: short stacking energy: -74.621 Base-Backbone interact. energy: 0.861 local terms energy: -101.474486 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -281.759685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.759685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.759685 (E_RNA) where: Base-Base interactions energy: -188.546 where: short stacking energy: -85.121 Base-Backbone interact. energy: 1.604 local terms energy: -94.817042 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -20.552 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -171.694115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.694115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.694115 (E_RNA) where: Base-Base interactions energy: -91.683 where: short stacking energy: -44.163 Base-Backbone interact. energy: -1.002 local terms energy: -79.008896 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -8.098 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: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.217902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.217902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.217902 (E_RNA) where: Base-Base interactions energy: -42.287 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.274 local terms energy: -65.657202 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: 1.600 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -361.433196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.433196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.433196 (E_RNA) where: Base-Base interactions energy: -240.764 where: short stacking energy: -109.645 Base-Backbone interact. energy: -0.160 local terms energy: -120.508788 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.414 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -343.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.673439 (E_RNA) where: Base-Base interactions energy: -233.728 where: short stacking energy: -100.955 Base-Backbone interact. energy: -0.049 local terms energy: -109.896937 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -339.600428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.600428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.600428 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.294 local terms energy: -111.707141 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -315.948187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.948187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.948187 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -97.033 Base-Backbone interact. energy: -1.177 local terms energy: -104.906515 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -303.116313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.116313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.116313 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -69.003 Base-Backbone interact. energy: -1.063 local terms energy: -99.656757 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -19.386 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: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -277.512958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.512958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.512958 (E_RNA) where: Base-Base interactions energy: -178.540 where: short stacking energy: -84.620 Base-Backbone interact. energy: -0.137 local terms energy: -98.835757 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -12.007 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -262.051723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.051723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.051723 (E_RNA) where: Base-Base interactions energy: -169.291 where: short stacking energy: -73.238 Base-Backbone interact. energy: 0.184 local terms energy: -92.945279 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -264.859035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.859035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.859035 (E_RNA) where: Base-Base interactions energy: -180.203 where: short stacking energy: -76.829 Base-Backbone interact. energy: -1.517 local terms energy: -83.139483 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -173.907348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.907348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.907348 (E_RNA) where: Base-Base interactions energy: -93.651 where: short stacking energy: -47.754 Base-Backbone interact. energy: 0.460 local terms energy: -80.715768 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -13.208 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -174.450082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.450082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.450082 (E_RNA) where: Base-Base interactions energy: -97.133 where: short stacking energy: -52.313 Base-Backbone interact. energy: -0.531 local terms energy: -76.785839 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -354.126520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.126520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.126520 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.207 local terms energy: -103.387667 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -352.982635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.982635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982635 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.379 local terms energy: -116.291011 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -333.946693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.946693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.946693 (E_RNA) where: Base-Base interactions energy: -218.995 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.025 local terms energy: -114.926948 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -330.676672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.676672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.676672 (E_RNA) where: Base-Base interactions energy: -222.261 where: short stacking energy: -97.825 Base-Backbone interact. energy: -1.629 local terms energy: -106.786716 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -300.264905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264905 (E_RNA) where: Base-Base interactions energy: -207.424 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.598 local terms energy: -92.243261 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -252.362590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.362590 (E_RNA) where: Base-Base interactions energy: -157.261 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.141 local terms energy: -94.960247 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -20.576 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -273.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.136026 (E_RNA) where: Base-Base interactions energy: -180.997 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.934 local terms energy: -91.205362 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -15.156 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -229.843981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.843981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.843981 (E_RNA) where: Base-Base interactions energy: -135.492 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.504 local terms energy: -93.848352 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.324 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -195.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.970652 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.143 local terms energy: -84.735851 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -10.393 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.162466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.162466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.162466 (E_RNA) where: Base-Base interactions energy: -107.577 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.123 local terms energy: -89.462157 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -10.873 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -358.882518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.882518 (E_RNA) where: Base-Base interactions energy: -241.257 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.092 local terms energy: -117.533516 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -343.375197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.375197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375197 (E_RNA) where: Base-Base interactions energy: -224.304 where: short stacking energy: -107.892 Base-Backbone interact. energy: -0.492 local terms energy: -118.579028 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -343.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.235096 (E_RNA) where: Base-Base interactions energy: -225.302 where: short stacking energy: -98.963 Base-Backbone interact. energy: -1.411 local terms energy: -116.522051 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -341.990036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.990036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.990036 (E_RNA) where: Base-Base interactions energy: -230.267 where: short stacking energy: -98.062 Base-Backbone interact. energy: -1.319 local terms energy: -110.403426 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -23.905 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -290.983224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.983224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.983224 (E_RNA) where: Base-Base interactions energy: -206.068 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.649 local terms energy: -84.265340 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -274.180317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.180317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.180317 (E_RNA) where: Base-Base interactions energy: -181.699 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.154 local terms energy: -92.327529 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -267.036648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.036648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.036648 (E_RNA) where: Base-Base interactions energy: -173.885 where: short stacking energy: -75.486 Base-Backbone interact. energy: -0.115 local terms energy: -93.036509 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -215.329012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.329012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.329012 (E_RNA) where: Base-Base interactions energy: -140.980 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.594 local terms energy: -73.755098 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -219.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.133743 (E_RNA) where: Base-Base interactions energy: -129.878 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.444 local terms energy: -88.811312 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -172.833063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.833063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.833063 (E_RNA) where: Base-Base interactions energy: -98.388 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.559 local terms energy: -73.886205 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -12.766 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: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -358.702020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.702020 (E_RNA) where: Base-Base interactions energy: -239.526 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.239 local terms energy: -118.936912 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -321.013556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.013556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.013556 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -98.585 Base-Backbone interact. energy: 2.561 local terms energy: -102.697360 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -14.861 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -340.637584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.637584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.637584 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -103.716 Base-Backbone interact. energy: -0.538 local terms energy: -110.761365 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -333.786764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.786764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.786764 (E_RNA) where: Base-Base interactions energy: -234.522 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.377 local terms energy: -98.887971 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -309.509505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.509505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.509505 (E_RNA) where: Base-Base interactions energy: -219.120 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.285 local terms energy: -90.104663 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -14.792 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: 136 Temperature: 1.150000 Total energy: -272.554851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.554851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.554851 (E_RNA) where: Base-Base interactions energy: -176.452 where: short stacking energy: -96.799 Base-Backbone interact. energy: 1.517 local terms energy: -97.619259 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -276.806829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.806829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.806829 (E_RNA) where: Base-Base interactions energy: -177.452 where: short stacking energy: -86.686 Base-Backbone interact. energy: -0.019 local terms energy: -99.336181 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -215.889986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.889986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.889986 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.584 local terms energy: -88.494920 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -186.593044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593044 (E_RNA) where: Base-Base interactions energy: -105.368 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.210 local terms energy: -81.015051 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -197.141447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.141447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.141447 (E_RNA) where: Base-Base interactions energy: -118.650 where: short stacking energy: -59.980 Base-Backbone interact. energy: -0.183 local terms energy: -78.308980 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -364.458615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458615 (E_RNA) where: Base-Base interactions energy: -239.444 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.036 local terms energy: -124.977749 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -347.264498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.264498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.264498 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -107.177 Base-Backbone interact. energy: -0.527 local terms energy: -115.024750 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -30.455 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -326.155014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.155014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.155014 (E_RNA) where: Base-Base interactions energy: -216.265 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.261 local terms energy: -109.628527 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -20.304 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: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -341.782420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.782420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.782420 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.082 local terms energy: -117.825770 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -318.381410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.381410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381410 (E_RNA) where: Base-Base interactions energy: -228.546 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.517 local terms energy: -89.318729 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -262.704743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.704743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.704743 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.382 local terms energy: -98.010607 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -20.941 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: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -264.190570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.190570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190570 (E_RNA) where: Base-Base interactions energy: -168.524 where: short stacking energy: -79.392 Base-Backbone interact. energy: -0.281 local terms energy: -95.385494 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -195.990164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.990164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.990164 (E_RNA) where: Base-Base interactions energy: -111.283 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.150 local terms energy: -84.557010 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -210.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.266525 (E_RNA) where: Base-Base interactions energy: -125.388 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.195 local terms energy: -84.684073 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -171.065790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065790 (E_RNA) where: Base-Base interactions energy: -80.409 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.165 local terms energy: -90.491611 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.991 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -352.692778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.692778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.692778 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -107.278 Base-Backbone interact. energy: 0.350 local terms energy: -117.798906 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.047 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -354.685119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.685119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.685119 (E_RNA) where: Base-Base interactions energy: -240.935 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.967 local terms energy: -112.783136 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.282 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: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -345.301986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.301986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301986 (E_RNA) where: Base-Base interactions energy: -229.046 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.850 local terms energy: -115.405774 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -19.825 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -322.001261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.001261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.001261 (E_RNA) where: Base-Base interactions energy: -210.910 where: short stacking energy: -94.787 Base-Backbone interact. energy: 0.365 local terms energy: -111.456597 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -322.160560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.160560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.160560 (E_RNA) where: Base-Base interactions energy: -237.552 where: short stacking energy: -93.359 Base-Backbone interact. energy: -1.600 local terms energy: -83.008361 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -275.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.241667 (E_RNA) where: Base-Base interactions energy: -179.665 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.021 local terms energy: -95.556517 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -225.912375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.912375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912375 (E_RNA) where: Base-Base interactions energy: -140.752 where: short stacking energy: -68.009 Base-Backbone interact. energy: -0.234 local terms energy: -84.927024 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -11.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -256.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.285645 (E_RNA) where: Base-Base interactions energy: -168.777 where: short stacking energy: -78.634 Base-Backbone interact. energy: 0.583 local terms energy: -88.091397 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -18.039 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -207.969730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.969730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.969730 (E_RNA) where: Base-Base interactions energy: -124.824 where: short stacking energy: -55.747 Base-Backbone interact. energy: -1.046 local terms energy: -82.099913 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -5.596 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: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -173.799420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.799420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.799420 (E_RNA) where: Base-Base interactions energy: -103.854 where: short stacking energy: -49.026 Base-Backbone interact. energy: 1.137 local terms energy: -71.082074 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -350.261212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.261212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.261212 (E_RNA) where: Base-Base interactions energy: -237.240 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.121 local terms energy: -112.900138 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -344.592670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.592670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.592670 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.612 local terms energy: -111.103904 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.222 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: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -342.797681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.797681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.797681 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -103.883 Base-Backbone interact. energy: 0.308 local terms energy: -116.817364 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -17.201 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: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -318.864680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.864680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.864680 (E_RNA) where: Base-Base interactions energy: -210.954 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.808 local terms energy: -107.102563 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -14.129 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -309.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.055859 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -80.503 Base-Backbone interact. energy: -0.497 local terms energy: -93.591693 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -265.491872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.491872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.491872 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -80.147 Base-Backbone interact. energy: -0.070 local terms energy: -104.235249 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -265.729920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.729920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.729920 (E_RNA) where: Base-Base interactions energy: -171.557 where: short stacking energy: -69.938 Base-Backbone interact. energy: 0.349 local terms energy: -94.521614 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -250.009597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.009597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.009597 (E_RNA) where: Base-Base interactions energy: -160.564 where: short stacking energy: -68.007 Base-Backbone interact. energy: 0.712 local terms energy: -90.157667 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -208.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.750057 (E_RNA) where: Base-Base interactions energy: -125.527 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.159 local terms energy: -83.064099 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -154.738166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.738166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.738166 (E_RNA) where: Base-Base interactions energy: -80.362 where: short stacking energy: -42.499 Base-Backbone interact. energy: -0.277 local terms energy: -74.099923 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -361.382443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.382443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.382443 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.219 local terms energy: -116.275843 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -347.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747436 (E_RNA) where: Base-Base interactions energy: -232.643 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.184 local terms energy: -114.920333 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -322.407020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.407020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.407020 (E_RNA) where: Base-Base interactions energy: -213.139 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.387 local terms energy: -108.880936 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.452 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: 140 Temperature: 1.050000 Total energy: -348.399940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.399940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.399940 (E_RNA) where: Base-Base interactions energy: -238.222 where: short stacking energy: -101.347 Base-Backbone interact. energy: -0.325 local terms energy: -109.852193 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -301.076792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.076792 (E_RNA) where: Base-Base interactions energy: -210.950 where: short stacking energy: -78.432 Base-Backbone interact. energy: -0.494 local terms energy: -89.632153 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -12.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -267.163190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.163190 (E_RNA) where: Base-Base interactions energy: -172.824 where: short stacking energy: -89.200 Base-Backbone interact. energy: -0.171 local terms energy: -94.168119 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -231.783093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.783093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.783093 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.479 local terms energy: -87.915286 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -250.432129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.432129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.432129 (E_RNA) where: Base-Base interactions energy: -166.305 where: short stacking energy: -76.361 Base-Backbone interact. energy: -0.091 local terms energy: -84.036359 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -17.642 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -183.738999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.738999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.738999 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -47.408 Base-Backbone interact. energy: -0.449 local terms energy: -87.234211 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -120.630377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.630377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.630377 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.280 local terms energy: -61.674635 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -3.795 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: 141 Temperature: 0.900000 Total energy: -364.096298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.096298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.096298 (E_RNA) where: Base-Base interactions energy: -246.475 where: short stacking energy: -113.818 Base-Backbone interact. energy: -0.037 local terms energy: -117.584466 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -34.096 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: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -340.466736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.466736 (E_RNA) where: Base-Base interactions energy: -224.052 where: short stacking energy: -105.389 Base-Backbone interact. energy: -2.768 local terms energy: -113.645933 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -316.853621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.853621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.853621 (E_RNA) where: Base-Base interactions energy: -210.509 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.054 local terms energy: -106.289719 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -24.676 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: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -310.718960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.718960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.718960 (E_RNA) where: Base-Base interactions energy: -220.097 where: short stacking energy: -87.420 Base-Backbone interact. energy: 0.147 local terms energy: -90.768462 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -328.350076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.350076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.350076 (E_RNA) where: Base-Base interactions energy: -221.394 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.189 local terms energy: -106.767724 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -256.630305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.630305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.630305 (E_RNA) where: Base-Base interactions energy: -161.179 where: short stacking energy: -75.308 Base-Backbone interact. energy: -0.178 local terms energy: -95.273714 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -242.647409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.647409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.647409 (E_RNA) where: Base-Base interactions energy: -158.088 where: short stacking energy: -69.526 Base-Backbone interact. energy: 0.399 local terms energy: -84.958325 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -241.758067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.758067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.758067 (E_RNA) where: Base-Base interactions energy: -155.087 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.081 local terms energy: -86.589901 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -164.101405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.101405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.101405 (E_RNA) where: Base-Base interactions energy: -91.822 where: short stacking energy: -53.530 Base-Backbone interact. energy: 2.832 local terms energy: -75.110705 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -113.211448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.211448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.211448 (E_RNA) where: Base-Base interactions energy: -40.635 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.074 local terms energy: -72.502336 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -361.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855246 (E_RNA) where: Base-Base interactions energy: -245.530 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.320 local terms energy: -116.005305 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -352.881390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.881390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.881390 (E_RNA) where: Base-Base interactions energy: -231.938 where: short stacking energy: -106.857 Base-Backbone interact. energy: -0.115 local terms energy: -120.828320 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -18.499 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: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -319.563162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.563162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.563162 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -76.884 Base-Backbone interact. energy: 0.035 local terms energy: -109.807642 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -320.471943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.471943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.471943 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -91.515 Base-Backbone interact. energy: -1.006 local terms energy: -104.898334 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -23.730 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: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -321.335397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335397 (E_RNA) where: Base-Base interactions energy: -217.439 where: short stacking energy: -91.768 Base-Backbone interact. energy: -1.569 local terms energy: -102.327363 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -245.438514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.438514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.438514 (E_RNA) where: Base-Base interactions energy: -147.676 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.113 local terms energy: -97.649518 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -261.845917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.845917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.845917 (E_RNA) where: Base-Base interactions energy: -169.822 where: short stacking energy: -85.475 Base-Backbone interact. energy: 0.081 local terms energy: -92.104670 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -19.130 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -241.115275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.115275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.115275 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.240 local terms energy: -91.142487 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -17.297 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: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -191.720979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.720979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.720979 (E_RNA) where: Base-Base interactions energy: -110.008 where: short stacking energy: -48.141 Base-Backbone interact. energy: -0.408 local terms energy: -81.305007 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -170.049592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.049592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.049592 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -45.850 Base-Backbone interact. energy: 0.395 local terms energy: -73.491406 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -354.654963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.654963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.654963 (E_RNA) where: Base-Base interactions energy: -236.806 where: short stacking energy: -105.532 Base-Backbone interact. energy: -3.194 local terms energy: -114.654436 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.617 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -338.569289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.569289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.569289 (E_RNA) where: Base-Base interactions energy: -224.110 where: short stacking energy: -87.737 Base-Backbone interact. energy: -1.493 local terms energy: -112.966118 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -351.153520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.153520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.153520 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -107.000 Base-Backbone interact. energy: -1.890 local terms energy: -120.744552 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -342.121230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.121230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.121230 (E_RNA) where: Base-Base interactions energy: -225.444 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.408 local terms energy: -116.269025 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -27.568 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -318.573854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.573854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.573854 (E_RNA) where: Base-Base interactions energy: -214.576 where: short stacking energy: -99.734 Base-Backbone interact. energy: -2.333 local terms energy: -101.664959 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -30.695 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -259.659202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.659202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.659202 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -76.647 Base-Backbone interact. energy: -0.102 local terms energy: -98.537077 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -246.874112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.874112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.874112 (E_RNA) where: Base-Base interactions energy: -148.607 where: short stacking energy: -83.720 Base-Backbone interact. energy: -1.988 local terms energy: -96.279405 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -23.563 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: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -246.575936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.575936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.575936 (E_RNA) where: Base-Base interactions energy: -158.576 where: short stacking energy: -77.259 Base-Backbone interact. energy: 1.067 local terms energy: -89.067661 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -173.606320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.606320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.606320 (E_RNA) where: Base-Base interactions energy: -90.981 where: short stacking energy: -52.504 Base-Backbone interact. energy: -0.264 local terms energy: -82.361588 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -10.174 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: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -185.465349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.465349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.465349 (E_RNA) where: Base-Base interactions energy: -111.612 where: short stacking energy: -49.918 Base-Backbone interact. energy: -0.553 local terms energy: -73.300263 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -353.555185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.555185 (E_RNA) where: Base-Base interactions energy: -250.459 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.844 local terms energy: -102.251582 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -22.570 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -344.104700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.104700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.104700 (E_RNA) where: Base-Base interactions energy: -225.764 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.403 local terms energy: -117.937502 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -337.293625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.293625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.293625 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -90.834 Base-Backbone interact. energy: -0.394 local terms energy: -107.327143 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -15.129 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -335.211831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211831 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -101.599 Base-Backbone interact. energy: 1.065 local terms energy: -104.916527 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -310.892668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.892668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.892668 (E_RNA) where: Base-Base interactions energy: -201.490 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.749 local terms energy: -108.653836 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -276.099868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.099868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.099868 (E_RNA) where: Base-Base interactions energy: -167.093 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.095 local terms energy: -108.911789 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -272.120406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.120406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.120406 (E_RNA) where: Base-Base interactions energy: -171.480 where: short stacking energy: -83.161 Base-Backbone interact. energy: -0.883 local terms energy: -99.757588 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -19.023 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -222.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.835965 (E_RNA) where: Base-Base interactions energy: -131.927 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.122 local terms energy: -90.786400 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -195.420666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.420666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.420666 (E_RNA) where: Base-Base interactions energy: -118.195 where: short stacking energy: -68.703 Base-Backbone interact. energy: -1.941 local terms energy: -75.284086 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -108.063483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.063483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.063483 (E_RNA) where: Base-Base interactions energy: -32.355 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.903 local terms energy: -74.805562 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -355.672230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.672230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.672230 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -93.527 Base-Backbone interact. energy: 0.668 local terms energy: -99.401110 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -20.621 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: 145 Temperature: 0.950000 Total energy: -337.784328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.784328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784328 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -104.227 Base-Backbone interact. energy: -2.051 local terms energy: -108.195724 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -343.475740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.475740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.475740 (E_RNA) where: Base-Base interactions energy: -238.622 where: short stacking energy: -98.563 Base-Backbone interact. energy: -0.033 local terms energy: -104.821066 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -336.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.800099 (E_RNA) where: Base-Base interactions energy: -226.692 where: short stacking energy: -91.700 Base-Backbone interact. energy: 0.968 local terms energy: -111.075663 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -310.609279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.609279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.609279 (E_RNA) where: Base-Base interactions energy: -206.654 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.026 local terms energy: -103.929113 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -279.616273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.616273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.616273 (E_RNA) where: Base-Base interactions energy: -181.357 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.083 local terms energy: -98.177014 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -251.509696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.509696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.509696 (E_RNA) where: Base-Base interactions energy: -170.337 where: short stacking energy: -86.352 Base-Backbone interact. energy: 0.100 local terms energy: -81.272402 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -223.525096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.525096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.525096 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.277 local terms energy: -81.311232 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -188.306096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306096 (E_RNA) where: Base-Base interactions energy: -110.485 where: short stacking energy: -48.364 Base-Backbone interact. energy: -1.031 local terms energy: -76.789827 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -158.179573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.179573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.179573 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.433 local terms energy: -79.404517 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -349.557079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.557079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.557079 (E_RNA) where: Base-Base interactions energy: -236.539 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.386 local terms energy: -112.632124 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.808 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: 146 Temperature: 0.950000 Total energy: -342.375866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.375866 (E_RNA) where: Base-Base interactions energy: -236.751 where: short stacking energy: -83.335 Base-Backbone interact. energy: -1.688 local terms energy: -103.937162 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -346.820186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.820186 (E_RNA) where: Base-Base interactions energy: -230.209 where: short stacking energy: -115.633 Base-Backbone interact. energy: 0.262 local terms energy: -116.873355 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -334.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.685496 (E_RNA) where: Base-Base interactions energy: -219.755 where: short stacking energy: -104.192 Base-Backbone interact. energy: 0.627 local terms energy: -115.557043 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -29.658 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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -289.505903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.505903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.505903 (E_RNA) where: Base-Base interactions energy: -187.248 where: short stacking energy: -81.878 Base-Backbone interact. energy: -0.792 local terms energy: -101.465803 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -317.230199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.230199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.230199 (E_RNA) where: Base-Base interactions energy: -209.214 where: short stacking energy: -88.909 Base-Backbone interact. energy: -1.161 local terms energy: -106.855124 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -269.814062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.814062 (E_RNA) where: Base-Base interactions energy: -177.551 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.096 local terms energy: -92.167294 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -205.506466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.506466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.506466 (E_RNA) where: Base-Base interactions energy: -122.118 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.221 local terms energy: -83.167669 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -162.243859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.243859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.243859 (E_RNA) where: Base-Base interactions energy: -100.735 where: short stacking energy: -56.948 Base-Backbone interact. energy: -0.551 local terms energy: -60.958083 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -165.112282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.112282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.112282 (E_RNA) where: Base-Base interactions energy: -99.765 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.343 local terms energy: -65.003866 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -1.334 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -351.308509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.308509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.308509 (E_RNA) where: Base-Base interactions energy: -242.069 where: short stacking energy: -105.153 Base-Backbone interact. energy: -2.148 local terms energy: -107.091645 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -346.218166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218166 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -92.225 Base-Backbone interact. energy: -1.701 local terms energy: -97.295064 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -348.418256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.418256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.418256 (E_RNA) where: Base-Base interactions energy: -235.330 where: short stacking energy: -110.829 Base-Backbone interact. energy: -0.111 local terms energy: -112.976869 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -331.566637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.566637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.566637 (E_RNA) where: Base-Base interactions energy: -228.548 where: short stacking energy: -102.054 Base-Backbone interact. energy: -1.712 local terms energy: -101.305845 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -272.110388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.110388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.110388 (E_RNA) where: Base-Base interactions energy: -176.086 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.119 local terms energy: -95.905636 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -306.981843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.981843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.981843 (E_RNA) where: Base-Base interactions energy: -206.904 where: short stacking energy: -84.258 Base-Backbone interact. energy: -0.084 local terms energy: -99.993796 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -23.827 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -302.766706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.766706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.766706 (E_RNA) where: Base-Base interactions energy: -213.825 where: short stacking energy: -88.109 Base-Backbone interact. energy: -0.317 local terms energy: -88.624011 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -18.004 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: 147 Temperature: 1.250000 Total energy: -195.478778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.478778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478778 (E_RNA) where: Base-Base interactions energy: -116.683 where: short stacking energy: -63.598 Base-Backbone interact. energy: 2.027 local terms energy: -80.822178 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -10.526 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -127.658244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.658244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.658244 (E_RNA) where: Base-Base interactions energy: -58.748 where: short stacking energy: -32.524 Base-Backbone interact. energy: 0.191 local terms energy: -69.101860 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -112.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.578702 (E_RNA) where: Base-Base interactions energy: -48.195 where: short stacking energy: -32.183 Base-Backbone interact. energy: 0.576 local terms energy: -64.959765 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -5.371 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -3.816 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: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -352.645361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.645361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.645361 (E_RNA) where: Base-Base interactions energy: -247.486 where: short stacking energy: -98.751 Base-Backbone interact. energy: 0.388 local terms energy: -105.546623 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -19.778 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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -339.388155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.388155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.388155 (E_RNA) where: Base-Base interactions energy: -237.529 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.776 local terms energy: -101.082636 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -19.787 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -332.494827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.494827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.494827 (E_RNA) where: Base-Base interactions energy: -223.997 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.165 local terms energy: -108.333261 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -25.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -336.628369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.628369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.628369 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -107.935 Base-Backbone interact. energy: -0.243 local terms energy: -107.232249 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -307.368661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.368661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.368661 (E_RNA) where: Base-Base interactions energy: -204.596 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.403 local terms energy: -102.369717 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -268.439069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.439069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.439069 (E_RNA) where: Base-Base interactions energy: -162.614 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.298 local terms energy: -105.527106 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -319.163595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.163595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.163595 (E_RNA) where: Base-Base interactions energy: -213.934 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.690 local terms energy: -104.538965 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -235.299828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.299828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.299828 (E_RNA) where: Base-Base interactions energy: -160.933 where: short stacking energy: -61.356 Base-Backbone interact. energy: -0.561 local terms energy: -73.806238 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -9.052 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -140.451500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.451500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.451500 (E_RNA) where: Base-Base interactions energy: -64.767 where: short stacking energy: -46.007 Base-Backbone interact. energy: 0.120 local terms energy: -75.804046 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -138.470335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.470335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.470335 (E_RNA) where: Base-Base interactions energy: -51.215 where: short stacking energy: -46.303 Base-Backbone interact. energy: -1.665 local terms energy: -85.590238 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.294 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -353.782237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.782237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.782237 (E_RNA) where: Base-Base interactions energy: -242.900 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.337 local terms energy: -110.545133 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -22.148 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: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -354.389060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.389060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.389060 (E_RNA) where: Base-Base interactions energy: -234.753 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.022 local terms energy: -119.613852 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.709 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -336.010568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.010568 (E_RNA) where: Base-Base interactions energy: -233.274 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.671 local terms energy: -102.066115 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -337.581483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.581483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.581483 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.391 local terms energy: -107.232688 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -34.686 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -323.760852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760852 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -98.494 Base-Backbone interact. energy: -1.492 local terms energy: -104.986988 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.409 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -308.595743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.595743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.595743 (E_RNA) where: Base-Base interactions energy: -205.281 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.348 local terms energy: -102.967052 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -246.116366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116366 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -81.187 Base-Backbone interact. energy: -0.186 local terms energy: -98.130152 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -17.166 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -237.613877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613877 (E_RNA) where: Base-Base interactions energy: -148.842 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.557 local terms energy: -88.214634 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -19.511 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -161.303884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.303884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.303884 (E_RNA) where: Base-Base interactions energy: -83.451 where: short stacking energy: -50.541 Base-Backbone interact. energy: -0.468 local terms energy: -77.384456 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -127.098972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.098972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.098972 (E_RNA) where: Base-Base interactions energy: -66.766 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.195 local terms energy: -60.138052 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: 3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -349.717776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.717776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.717776 (E_RNA) where: Base-Base interactions energy: -235.621 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.147 local terms energy: -113.950047 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -340.734736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.734736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.734736 (E_RNA) where: Base-Base interactions energy: -237.237 where: short stacking energy: -99.042 Base-Backbone interact. energy: 2.291 local terms energy: -105.789074 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -23.785 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -351.256002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.256002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.256002 (E_RNA) where: Base-Base interactions energy: -243.730 where: short stacking energy: -109.227 Base-Backbone interact. energy: -1.277 local terms energy: -106.249438 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -330.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.623079 (E_RNA) where: Base-Base interactions energy: -232.945 where: short stacking energy: -78.414 Base-Backbone interact. energy: -0.807 local terms energy: -96.871466 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -18.014 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -332.597003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.597003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597003 (E_RNA) where: Base-Base interactions energy: -228.741 where: short stacking energy: -96.322 Base-Backbone interact. energy: -0.126 local terms energy: -103.729911 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -316.726398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.726398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.726398 (E_RNA) where: Base-Base interactions energy: -221.914 where: short stacking energy: -93.966 Base-Backbone interact. energy: -1.259 local terms energy: -93.554104 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -11.846 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -281.460865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.460865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.460865 (E_RNA) where: Base-Base interactions energy: -183.513 where: short stacking energy: -79.649 Base-Backbone interact. energy: -0.109 local terms energy: -97.838730 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -17.856 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -211.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977167 (E_RNA) where: Base-Base interactions energy: -128.691 where: short stacking energy: -66.973 Base-Backbone interact. energy: -0.253 local terms energy: -83.033441 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -10.685 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -170.250660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.250660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.250660 (E_RNA) where: Base-Base interactions energy: -94.097 where: short stacking energy: -52.605 Base-Backbone interact. energy: -0.365 local terms energy: -75.788776 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -116.271104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.271104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.271104 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -32.755 Base-Backbone interact. energy: -0.240 local terms energy: -70.394855 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -360.470642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.470642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.470642 (E_RNA) where: Base-Base interactions energy: -236.697 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.643 local terms energy: -123.130732 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -345.243151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243151 (E_RNA) where: Base-Base interactions energy: -221.396 where: short stacking energy: -102.619 Base-Backbone interact. energy: -0.995 local terms energy: -122.852591 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -342.687196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.687196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.687196 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.096 local terms energy: -113.932272 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -342.728867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.728867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.728867 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.875 local terms energy: -112.444040 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -325.015723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.015723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.015723 (E_RNA) where: Base-Base interactions energy: -227.117 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.599 local terms energy: -97.299669 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -316.511188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.511188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.511188 (E_RNA) where: Base-Base interactions energy: -215.431 where: short stacking energy: -93.734 Base-Backbone interact. energy: -0.779 local terms energy: -100.301182 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -289.807447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.807447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.807447 (E_RNA) where: Base-Base interactions energy: -201.767 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.291 local terms energy: -87.749517 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -15.345 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -218.553533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.553533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.553533 (E_RNA) where: Base-Base interactions energy: -127.600 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.250 local terms energy: -90.703414 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -165.321013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.321013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.321013 (E_RNA) where: Base-Base interactions energy: -85.416 where: short stacking energy: -43.399 Base-Backbone interact. energy: -0.633 local terms energy: -79.272049 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -127.217031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.217031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.217031 (E_RNA) where: Base-Base interactions energy: -53.410 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.379 local terms energy: -73.427611 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -354.048510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.048510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.048510 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -110.816 Base-Backbone interact. energy: 0.859 local terms energy: -117.364659 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -353.927481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.927481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.927481 (E_RNA) where: Base-Base interactions energy: -241.760 where: short stacking energy: -111.363 Base-Backbone interact. energy: -0.002 local terms energy: -112.165746 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -342.180954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.180954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.180954 (E_RNA) where: Base-Base interactions energy: -236.554 where: short stacking energy: -101.253 Base-Backbone interact. energy: 0.595 local terms energy: -106.222170 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -341.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.275122 (E_RNA) where: Base-Base interactions energy: -237.552 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.343 local terms energy: -103.380943 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -312.568072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.568072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.568072 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.361 local terms energy: -100.084727 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -316.467373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.467373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.467373 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -95.569 Base-Backbone interact. energy: -1.502 local terms energy: -99.877070 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -243.396536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.396536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.396536 (E_RNA) where: Base-Base interactions energy: -157.769 where: short stacking energy: -72.391 Base-Backbone interact. energy: -0.209 local terms energy: -85.418388 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -185.075047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.075047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.075047 (E_RNA) where: Base-Base interactions energy: -118.414 where: short stacking energy: -56.080 Base-Backbone interact. energy: -0.255 local terms energy: -66.405644 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -6.297 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -120.638375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.638375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.638375 (E_RNA) where: Base-Base interactions energy: -38.737 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.163 local terms energy: -81.738861 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -13.261 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: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -114.504183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.504183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.504183 (E_RNA) where: Base-Base interactions energy: -49.001 where: short stacking energy: -44.716 Base-Backbone interact. energy: -0.191 local terms energy: -65.312145 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -354.133677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.133677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.133677 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.014 local terms energy: -114.642856 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -17.166 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: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -355.836729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.836729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.836729 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -109.950 Base-Backbone interact. energy: -1.845 local terms energy: -120.472782 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -351.963325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.963325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.963325 (E_RNA) where: Base-Base interactions energy: -241.078 where: short stacking energy: -119.248 Base-Backbone interact. energy: -1.186 local terms energy: -109.699516 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -348.831495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.831495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.831495 (E_RNA) where: Base-Base interactions energy: -237.584 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.290 local terms energy: -110.957638 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -33.302 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -304.953092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.953092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.953092 (E_RNA) where: Base-Base interactions energy: -213.622 where: short stacking energy: -78.834 Base-Backbone interact. energy: -2.345 local terms energy: -88.986777 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -309.572503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.572503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.572503 (E_RNA) where: Base-Base interactions energy: -211.993 where: short stacking energy: -92.197 Base-Backbone interact. energy: -0.441 local terms energy: -97.138008 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -20.028 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -218.239624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.239624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.239624 (E_RNA) where: Base-Base interactions energy: -125.284 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.227 local terms energy: -92.728416 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -15.730 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: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -197.893381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893381 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -53.224 Base-Backbone interact. energy: -1.209 local terms energy: -88.976401 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -17.595 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -141.315102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.315102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.315102 (E_RNA) where: Base-Base interactions energy: -70.069 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.144 local terms energy: -71.102102 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -8.566 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: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -110.432829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.432829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.432829 (E_RNA) where: Base-Base interactions energy: -36.820 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.620 local terms energy: -72.992186 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -3.315 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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -359.685365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.685365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.685365 (E_RNA) where: Base-Base interactions energy: -234.999 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.004 local terms energy: -124.682065 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -348.038374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.038374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.038374 (E_RNA) where: Base-Base interactions energy: -235.461 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.405 local terms energy: -112.172552 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -15.021 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -354.263413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.263413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.263413 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.425 local terms energy: -119.619789 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -336.331344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.331344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.331344 (E_RNA) where: Base-Base interactions energy: -219.540 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.231 local terms energy: -116.559904 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -300.404394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.404394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.404394 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -73.299 Base-Backbone interact. energy: 1.354 local terms energy: -84.637084 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.732 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -302.921682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.921682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.921682 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -80.797 Base-Backbone interact. energy: -1.358 local terms energy: -103.986583 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -229.268613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.268613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.268613 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.062 local terms energy: -99.804926 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -16.542 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: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -213.247049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.247049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.247049 (E_RNA) where: Base-Base interactions energy: -133.391 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.386 local terms energy: -79.469907 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -126.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.383102 (E_RNA) where: Base-Base interactions energy: -55.583 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.363 local terms energy: -70.437816 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -103.253223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.253223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.253223 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -33.412 Base-Backbone interact. energy: -0.271 local terms energy: -68.085923 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: 4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -367.813563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.813563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.813563 (E_RNA) where: Base-Base interactions energy: -246.263 where: short stacking energy: -114.886 Base-Backbone interact. energy: -0.253 local terms energy: -121.297544 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -359.215428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.215428 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.145 local terms energy: -121.959750 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -346.463224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.463224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.463224 (E_RNA) where: Base-Base interactions energy: -234.255 where: short stacking energy: -117.193 Base-Backbone interact. energy: 1.141 local terms energy: -113.349059 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -32.514 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -347.137228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.137228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.137228 (E_RNA) where: Base-Base interactions energy: -234.053 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.034 local terms energy: -113.050872 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -301.850127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.850127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.850127 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -81.746 Base-Backbone interact. energy: 1.229 local terms energy: -102.224200 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.873 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -315.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.205449 (E_RNA) where: Base-Base interactions energy: -217.083 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.605 local terms energy: -97.516857 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -10.165 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: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -240.976000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.976000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.976000 (E_RNA) where: Base-Base interactions energy: -144.294 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.270 local terms energy: -96.412893 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -13.892 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: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -201.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.275932 (E_RNA) where: Base-Base interactions energy: -126.436 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.297 local terms energy: -74.542720 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -9.588 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: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -117.853327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.853327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.853327 (E_RNA) where: Base-Base interactions energy: -42.261 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.396 local terms energy: -75.196145 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -121.852860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.852860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.852860 (E_RNA) where: Base-Base interactions energy: -52.245 where: short stacking energy: -33.692 Base-Backbone interact. energy: -0.380 local terms energy: -69.227769 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -16.449 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -342.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.586537 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.232 local terms energy: -106.313495 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -353.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835977 (E_RNA) where: Base-Base interactions energy: -243.881 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.081 local terms energy: -109.874612 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -341.653935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.653935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.653935 (E_RNA) where: Base-Base interactions energy: -232.411 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.137 local terms energy: -109.106027 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -331.155317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.155317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.155317 (E_RNA) where: Base-Base interactions energy: -220.571 where: short stacking energy: -96.989 Base-Backbone interact. energy: -0.544 local terms energy: -110.040633 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.857 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -307.307382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.307382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.307382 (E_RNA) where: Base-Base interactions energy: -212.480 where: short stacking energy: -93.523 Base-Backbone interact. energy: -0.224 local terms energy: -94.603313 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -295.047291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.047291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.047291 (E_RNA) where: Base-Base interactions energy: -203.309 where: short stacking energy: -78.328 Base-Backbone interact. energy: -0.483 local terms energy: -91.254470 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -188.747930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.747930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.747930 (E_RNA) where: Base-Base interactions energy: -116.309 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.224 local terms energy: -72.215511 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -181.893901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.893901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.893901 (E_RNA) where: Base-Base interactions energy: -110.460 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.352 local terms energy: -71.081935 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -8.686 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -159.918301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.918301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.918301 (E_RNA) where: Base-Base interactions energy: -82.086 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.278 local terms energy: -77.555063 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -104.657248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.657248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.657248 (E_RNA) where: Base-Base interactions energy: -40.536 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.225 local terms energy: -63.896367 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: 2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -352.477468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.477468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.477468 (E_RNA) where: Base-Base interactions energy: -234.214 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.191 local terms energy: -118.073337 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.772 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -342.943915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.943915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.943915 (E_RNA) where: Base-Base interactions energy: -231.347 where: short stacking energy: -103.132 Base-Backbone interact. energy: -2.266 local terms energy: -109.330862 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -350.497335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.497335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.497335 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.642 local terms energy: -110.876204 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -331.759894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.759894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.759894 (E_RNA) where: Base-Base interactions energy: -221.667 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.001 local terms energy: -110.091308 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -331.261397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.261397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.261397 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.106 local terms energy: -97.914055 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.766 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: 157 Temperature: 1.150000 Total energy: -304.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.052146 (E_RNA) where: Base-Base interactions energy: -210.950 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.386 local terms energy: -92.716941 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -208.380216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.380216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.380216 (E_RNA) where: Base-Base interactions energy: -125.150 where: short stacking energy: -55.128 Base-Backbone interact. energy: 1.254 local terms energy: -84.484027 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -173.770744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.770744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.770744 (E_RNA) where: Base-Base interactions energy: -98.907 where: short stacking energy: -40.111 Base-Backbone interact. energy: -0.385 local terms energy: -74.478810 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -14.477 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -200.721442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.721442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.721442 (E_RNA) where: Base-Base interactions energy: -128.359 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.034 local terms energy: -72.327896 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -6.112 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -113.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.454198 (E_RNA) where: Base-Base interactions energy: -35.370 where: short stacking energy: -22.561 Base-Backbone interact. energy: -0.498 local terms energy: -77.586257 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -355.742898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.742898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.742898 (E_RNA) where: Base-Base interactions energy: -245.990 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.012 local terms energy: -109.741040 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.121 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -345.658310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.658310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.658310 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -105.122 Base-Backbone interact. energy: -1.184 local terms energy: -111.208927 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -341.322604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.322604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.322604 (E_RNA) where: Base-Base interactions energy: -230.669 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.195 local terms energy: -110.458377 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.911 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: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -319.650010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.650010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.650010 (E_RNA) where: Base-Base interactions energy: -219.529 where: short stacking energy: -98.002 Base-Backbone interact. energy: -0.011 local terms energy: -100.110004 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -310.640952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.640952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.640952 (E_RNA) where: Base-Base interactions energy: -209.459 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.912 local terms energy: -100.270289 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -20.558 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: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -323.359809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359809 (E_RNA) where: Base-Base interactions energy: -221.633 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.023 local terms energy: -101.704114 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -19.461 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: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -261.826166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826166 (E_RNA) where: Base-Base interactions energy: -170.318 where: short stacking energy: -71.066 Base-Backbone interact. energy: -0.566 local terms energy: -90.941874 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -191.785091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.785091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.785091 (E_RNA) where: Base-Base interactions energy: -108.698 where: short stacking energy: -63.471 Base-Backbone interact. energy: -0.647 local terms energy: -82.440044 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -134.254329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.254329 (E_RNA) where: Base-Base interactions energy: -53.262 where: short stacking energy: -46.161 Base-Backbone interact. energy: -0.377 local terms energy: -80.615356 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -171.591347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.591347 (E_RNA) where: Base-Base interactions energy: -99.391 where: short stacking energy: -36.049 Base-Backbone interact. energy: -0.234 local terms energy: -71.967101 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -351.922555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.922555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.922555 (E_RNA) where: Base-Base interactions energy: -239.265 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.176 local terms energy: -112.481561 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -27.923 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: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -351.436082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.436082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.436082 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -116.197 Base-Backbone interact. energy: -1.524 local terms energy: -109.262467 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -353.881658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.881658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.881658 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -113.987 Base-Backbone interact. energy: -0.211 local terms energy: -115.492949 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -320.663285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.663285 (E_RNA) where: Base-Base interactions energy: -212.567 where: short stacking energy: -84.502 Base-Backbone interact. energy: -0.605 local terms energy: -107.492140 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -22.516 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -313.104106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.104106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.104106 (E_RNA) where: Base-Base interactions energy: -213.546 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.588 local terms energy: -98.969866 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -319.111867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.111867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.111867 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.251 local terms energy: -99.363302 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -289.557501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.557501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.557501 (E_RNA) where: Base-Base interactions energy: -188.472 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.362 local terms energy: -100.723363 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -177.571497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.571497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.571497 (E_RNA) where: Base-Base interactions energy: -98.097 where: short stacking energy: -58.997 Base-Backbone interact. energy: -0.183 local terms energy: -79.292109 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -119.178871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.178871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.178871 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -26.476 Base-Backbone interact. energy: -0.933 local terms energy: -75.537385 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: 1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -154.295617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.295617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.295617 (E_RNA) where: Base-Base interactions energy: -77.588 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.385 local terms energy: -76.322844 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -353.307114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.307114 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.806 local terms energy: -110.933409 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -349.625709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.625709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.625709 (E_RNA) where: Base-Base interactions energy: -235.364 where: short stacking energy: -102.499 Base-Backbone interact. energy: 0.484 local terms energy: -114.745126 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -20.587 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -316.625638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.625638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.625638 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.784 local terms energy: -100.427345 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -330.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.329045 (E_RNA) where: Base-Base interactions energy: -227.502 where: short stacking energy: -97.465 Base-Backbone interact. energy: -1.198 local terms energy: -101.628868 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -319.665346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.665346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.665346 (E_RNA) where: Base-Base interactions energy: -218.711 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.350 local terms energy: -100.604746 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -310.641533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.641533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.641533 (E_RNA) where: Base-Base interactions energy: -211.745 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.058 local terms energy: -98.839081 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -19.569 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: 160 Temperature: 1.200000 Total energy: -294.111224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111224 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -72.984 Base-Backbone interact. energy: -0.250 local terms energy: -102.126025 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -18.318 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -174.419553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.419553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.419553 (E_RNA) where: Base-Base interactions energy: -96.145 where: short stacking energy: -34.677 Base-Backbone interact. energy: 0.428 local terms energy: -78.703139 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -120.627339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.627339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.627339 (E_RNA) where: Base-Base interactions energy: -34.659 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.509 local terms energy: -85.459285 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -111.435524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.435524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.435524 (E_RNA) where: Base-Base interactions energy: -55.220 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.028 local terms energy: -56.187459 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -361.599515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.599515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599515 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -113.205 Base-Backbone interact. energy: -1.557 local terms energy: -118.239771 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -348.463517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.463517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463517 (E_RNA) where: Base-Base interactions energy: -238.354 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.224 local terms energy: -109.885667 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.645 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: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -330.501695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.501695 (E_RNA) where: Base-Base interactions energy: -225.733 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.782 local terms energy: -103.987208 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -327.370646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.370646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370646 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -94.167 Base-Backbone interact. energy: -1.450 local terms energy: -113.566909 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -319.937421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.937421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.937421 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -96.053 Base-Backbone interact. energy: -0.189 local terms energy: -98.502577 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -14.991 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: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -309.440897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.440897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440897 (E_RNA) where: Base-Base interactions energy: -204.693 where: short stacking energy: -91.360 Base-Backbone interact. energy: -0.679 local terms energy: -104.068409 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -13.497 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -298.054131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.054131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.054131 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.184 local terms energy: -88.682882 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.994 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: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -195.848417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.848417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.848417 (E_RNA) where: Base-Base interactions energy: -105.917 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.720 local terms energy: -89.211370 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.836 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -116.690847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.690847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.690847 (E_RNA) where: Base-Base interactions energy: -48.610 where: short stacking energy: -28.717 Base-Backbone interact. energy: -0.779 local terms energy: -67.301576 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: 8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -108.374782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.374782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.374782 (E_RNA) where: Base-Base interactions energy: -39.850 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.312 local terms energy: -68.212314 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -359.556858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.556858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.556858 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -115.531 Base-Backbone interact. energy: -1.819 local terms energy: -112.960795 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.649 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -352.846757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.846757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.846757 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.056 local terms energy: -121.933419 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -29.754 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: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -339.011379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.011379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.011379 (E_RNA) where: Base-Base interactions energy: -231.813 where: short stacking energy: -86.886 Base-Backbone interact. energy: -1.682 local terms energy: -105.515681 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -339.685235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.685235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.685235 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.091 local terms energy: -110.258588 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -314.258473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.258473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.258473 (E_RNA) where: Base-Base interactions energy: -205.286 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.069 local terms energy: -108.903619 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -323.404324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.404324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404324 (E_RNA) where: Base-Base interactions energy: -221.402 where: short stacking energy: -103.969 Base-Backbone interact. energy: -0.613 local terms energy: -101.389913 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -290.371126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.371126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.371126 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -78.496 Base-Backbone interact. energy: -0.094 local terms energy: -90.913480 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -187.513416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.513416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.513416 (E_RNA) where: Base-Base interactions energy: -102.020 where: short stacking energy: -52.870 Base-Backbone interact. energy: -0.845 local terms energy: -84.648528 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -15.677 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -112.139342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.139342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.139342 (E_RNA) where: Base-Base interactions energy: -44.638 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.120 local terms energy: -67.381064 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -1.388 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: 162 Temperature: 1.350000 Total energy: -113.324611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.324611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.324611 (E_RNA) where: Base-Base interactions energy: -41.655 where: short stacking energy: -20.850 Base-Backbone interact. energy: -0.498 local terms energy: -71.171013 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -361.169879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.169879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.169879 (E_RNA) where: Base-Base interactions energy: -243.612 where: short stacking energy: -108.173 Base-Backbone interact. energy: -1.648 local terms energy: -115.909586 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -359.989327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.989327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.989327 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.166 local terms energy: -119.896535 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.226 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -336.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.892637 (E_RNA) where: Base-Base interactions energy: -229.400 where: short stacking energy: -97.525 Base-Backbone interact. energy: -2.885 local terms energy: -104.607827 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -25.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -314.132671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.132671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.132671 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.531 local terms energy: -92.630199 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.416 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -320.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.600780 (E_RNA) where: Base-Base interactions energy: -216.191 where: short stacking energy: -98.523 Base-Backbone interact. energy: -0.399 local terms energy: -104.010165 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.215 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -335.353608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.353608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353608 (E_RNA) where: Base-Base interactions energy: -236.291 where: short stacking energy: -94.328 Base-Backbone interact. energy: 2.883 local terms energy: -101.945817 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -295.179094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.179094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.179094 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -81.688 Base-Backbone interact. energy: -1.561 local terms energy: -92.718831 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -154.731534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.731534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.731534 (E_RNA) where: Base-Base interactions energy: -79.757 where: short stacking energy: -54.060 Base-Backbone interact. energy: 0.583 local terms energy: -75.557916 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -180.725660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.725660 (E_RNA) where: Base-Base interactions energy: -105.765 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.226 local terms energy: -74.733900 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.663139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.663139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.663139 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -46.580 Base-Backbone interact. energy: -0.578 local terms energy: -62.907600 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.414 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: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -353.052025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.052025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052025 (E_RNA) where: Base-Base interactions energy: -233.137 where: short stacking energy: -102.679 Base-Backbone interact. energy: -0.440 local terms energy: -119.475351 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.860 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -343.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756729 (E_RNA) where: Base-Base interactions energy: -228.494 where: short stacking energy: -104.347 Base-Backbone interact. energy: -0.958 local terms energy: -114.304217 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -329.062415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.062415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.062415 (E_RNA) where: Base-Base interactions energy: -226.035 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.120 local terms energy: -102.907428 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -334.373233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.373233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.373233 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.378 local terms energy: -102.627003 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -338.480855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.480855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.480855 (E_RNA) where: Base-Base interactions energy: -230.516 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.066 local terms energy: -107.898799 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -313.453848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.453848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.453848 (E_RNA) where: Base-Base interactions energy: -214.134 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.541 local terms energy: -98.778709 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -276.424404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.424404 (E_RNA) where: Base-Base interactions energy: -193.558 where: short stacking energy: -81.365 Base-Backbone interact. energy: -0.157 local terms energy: -82.709475 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -167.786373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.786373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.786373 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.232 local terms energy: -87.535992 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -8.051 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -180.391280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.391280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.391280 (E_RNA) where: Base-Base interactions energy: -108.696 where: short stacking energy: -54.298 Base-Backbone interact. energy: 1.364 local terms energy: -73.058659 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -10.542 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: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -127.494889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.494889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.494889 (E_RNA) where: Base-Base interactions energy: -50.083 where: short stacking energy: -46.884 Base-Backbone interact. energy: -0.212 local terms energy: -77.200150 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -357.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099119 (E_RNA) where: Base-Base interactions energy: -234.526 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.220 local terms energy: -122.353547 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -358.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238243 (E_RNA) where: Base-Base interactions energy: -239.785 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.238 local terms energy: -118.215298 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -28.020 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -341.898263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.898263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.898263 (E_RNA) where: Base-Base interactions energy: -234.432 where: short stacking energy: -107.742 Base-Backbone interact. energy: 1.265 local terms energy: -108.731322 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.329 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: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -336.807458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.807458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.807458 (E_RNA) where: Base-Base interactions energy: -224.541 where: short stacking energy: -101.743 Base-Backbone interact. energy: -1.063 local terms energy: -111.203911 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -16.569 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: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -320.696120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.696120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.696120 (E_RNA) where: Base-Base interactions energy: -216.654 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.683 local terms energy: -103.359811 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -301.617181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.617181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.617181 (E_RNA) where: Base-Base interactions energy: -210.335 where: short stacking energy: -84.957 Base-Backbone interact. energy: 0.059 local terms energy: -91.341302 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -290.924469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.924469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924469 (E_RNA) where: Base-Base interactions energy: -194.495 where: short stacking energy: -78.010 Base-Backbone interact. energy: 0.789 local terms energy: -97.219270 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -174.379663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.379663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.379663 (E_RNA) where: Base-Base interactions energy: -99.619 where: short stacking energy: -57.709 Base-Backbone interact. energy: 0.861 local terms energy: -75.622311 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -6.837 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -168.305005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.305005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.305005 (E_RNA) where: Base-Base interactions energy: -85.619 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.154 local terms energy: -82.531469 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -6.399 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: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -111.966143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.966143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.966143 (E_RNA) where: Base-Base interactions energy: -41.207 where: short stacking energy: -38.483 Base-Backbone interact. energy: -1.234 local terms energy: -69.524801 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -360.433735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.433735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433735 (E_RNA) where: Base-Base interactions energy: -236.976 where: short stacking energy: -113.286 Base-Backbone interact. energy: -0.020 local terms energy: -123.437985 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -31.775 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -352.149121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.149121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.149121 (E_RNA) where: Base-Base interactions energy: -229.833 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.483 local terms energy: -121.833289 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -33.264 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -353.470670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.470670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.470670 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.004 local terms energy: -124.106268 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -333.651759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.651759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.651759 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.285 local terms energy: -101.208041 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -24.605 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: 166 Temperature: 1.100000 Total energy: -326.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.509153 (E_RNA) where: Base-Base interactions energy: -217.630 where: short stacking energy: -86.800 Base-Backbone interact. energy: 1.138 local terms energy: -110.016606 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -284.153024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.153024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.153024 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.683 local terms energy: -88.265502 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -292.444405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444405 (E_RNA) where: Base-Base interactions energy: -202.006 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.396 local terms energy: -90.042038 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.397 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -173.531857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.531857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.531857 (E_RNA) where: Base-Base interactions energy: -88.080 where: short stacking energy: -45.140 Base-Backbone interact. energy: -0.358 local terms energy: -85.094273 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: 0.047 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -174.378435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.378435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.378435 (E_RNA) where: Base-Base interactions energy: -108.833 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.113 local terms energy: -65.431983 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -126.347678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.347678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.347678 (E_RNA) where: Base-Base interactions energy: -52.133 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.225 local terms energy: -73.989661 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.371 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: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -370.900425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.900425 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.057 local terms energy: -122.662731 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -357.173360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.173360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.173360 (E_RNA) where: Base-Base interactions energy: -238.377 where: short stacking energy: -113.647 Base-Backbone interact. energy: -0.815 local terms energy: -117.981864 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -335.734519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.734519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.734519 (E_RNA) where: Base-Base interactions energy: -224.550 where: short stacking energy: -106.068 Base-Backbone interact. energy: -0.029 local terms energy: -111.155948 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -323.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.751394 (E_RNA) where: Base-Base interactions energy: -228.549 where: short stacking energy: -97.848 Base-Backbone interact. energy: 1.009 local terms energy: -96.210791 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -333.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.148580 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.947 local terms energy: -101.504152 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -310.220865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.220865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.220865 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.071 local terms energy: -107.838230 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -255.174950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.174950 (E_RNA) where: Base-Base interactions energy: -159.713 where: short stacking energy: -73.975 Base-Backbone interact. energy: -1.249 local terms energy: -94.213483 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -177.376283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.376283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.376283 (E_RNA) where: Base-Base interactions energy: -86.272 where: short stacking energy: -47.036 Base-Backbone interact. energy: -0.154 local terms energy: -90.950307 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -176.986345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.986345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.986345 (E_RNA) where: Base-Base interactions energy: -103.709 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.134 local terms energy: -73.143176 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -11.511 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -116.722149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.722149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.722149 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.660 local terms energy: -66.808121 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -359.247777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.247777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.247777 (E_RNA) where: Base-Base interactions energy: -235.015 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.180 local terms energy: -124.052372 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -349.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.413765 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -107.015 Base-Backbone interact. energy: -0.751 local terms energy: -115.713470 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -28.598 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: 168 Temperature: 1.000000 Total energy: -338.511312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.511312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.511312 (E_RNA) where: Base-Base interactions energy: -230.860 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.531 local terms energy: -107.119870 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -319.721829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.721829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.721829 (E_RNA) where: Base-Base interactions energy: -231.516 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.144 local terms energy: -88.062085 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -299.546886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.546886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.546886 (E_RNA) where: Base-Base interactions energy: -204.920 where: short stacking energy: -76.295 Base-Backbone interact. energy: -0.218 local terms energy: -94.408963 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.834 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -299.054835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.054835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.054835 (E_RNA) where: Base-Base interactions energy: -203.775 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.369 local terms energy: -94.910794 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -267.849085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.849085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.849085 (E_RNA) where: Base-Base interactions energy: -183.554 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.574 local terms energy: -83.720974 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -190.681577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.681577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681577 (E_RNA) where: Base-Base interactions energy: -113.001 where: short stacking energy: -58.306 Base-Backbone interact. energy: 2.092 local terms energy: -79.772677 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -175.519409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.519409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.519409 (E_RNA) where: Base-Base interactions energy: -93.203 where: short stacking energy: -47.738 Base-Backbone interact. energy: -0.556 local terms energy: -81.759623 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -150.267222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.267222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.267222 (E_RNA) where: Base-Base interactions energy: -72.623 where: short stacking energy: -45.542 Base-Backbone interact. energy: -0.191 local terms energy: -77.453102 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -364.970530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.970530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970530 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.069 local terms energy: -124.667942 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -351.668033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.668033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.668033 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.195 local terms energy: -116.292527 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -17.517 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -348.643442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.643442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.643442 (E_RNA) where: Base-Base interactions energy: -235.105 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.297 local terms energy: -113.241481 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -327.673319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.673319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.673319 (E_RNA) where: Base-Base interactions energy: -228.185 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.206 local terms energy: -99.282233 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -320.857124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.857124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.857124 (E_RNA) where: Base-Base interactions energy: -225.124 where: short stacking energy: -91.515 Base-Backbone interact. energy: 0.710 local terms energy: -96.443502 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -14.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -282.015344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.015344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.015344 (E_RNA) where: Base-Base interactions energy: -188.711 where: short stacking energy: -89.071 Base-Backbone interact. energy: 0.499 local terms energy: -93.803535 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -281.072913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.072913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072913 (E_RNA) where: Base-Base interactions energy: -182.642 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.279 local terms energy: -98.151770 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -185.745215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.745215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.745215 (E_RNA) where: Base-Base interactions energy: -101.936 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.170 local terms energy: -83.639726 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -11.238 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: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -138.767040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.767040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.767040 (E_RNA) where: Base-Base interactions energy: -75.390 where: short stacking energy: -41.775 Base-Backbone interact. energy: 2.332 local terms energy: -65.709262 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -159.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.109706 (E_RNA) where: Base-Base interactions energy: -86.202 where: short stacking energy: -45.975 Base-Backbone interact. energy: -0.158 local terms energy: -72.749068 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -368.356330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.356330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.356330 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -116.922 Base-Backbone interact. energy: -0.035 local terms energy: -120.801891 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -347.375407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.375407 (E_RNA) where: Base-Base interactions energy: -222.776 where: short stacking energy: -102.770 Base-Backbone interact. energy: -0.102 local terms energy: -124.497653 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -332.125232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.125232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.125232 (E_RNA) where: Base-Base interactions energy: -228.734 where: short stacking energy: -92.910 Base-Backbone interact. energy: -0.062 local terms energy: -103.329234 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -16.651 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -339.746287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.746287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.746287 (E_RNA) where: Base-Base interactions energy: -234.875 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.373 local terms energy: -104.498626 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -15.899 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -316.714255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714255 (E_RNA) where: Base-Base interactions energy: -221.392 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.178 local terms energy: -95.144268 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -281.680547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.680547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.680547 (E_RNA) where: Base-Base interactions energy: -173.146 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.056 local terms energy: -108.478461 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -15.604 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -293.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.728692 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -71.736 Base-Backbone interact. energy: -1.615 local terms energy: -93.874674 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -210.113505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.113505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.113505 (E_RNA) where: Base-Base interactions energy: -129.469 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.414 local terms energy: -80.230557 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -171.209788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.209788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.209788 (E_RNA) where: Base-Base interactions energy: -105.588 where: short stacking energy: -55.821 Base-Backbone interact. energy: 0.215 local terms energy: -65.836520 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -202.602129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.602129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.602129 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -62.730 Base-Backbone interact. energy: 0.026 local terms energy: -77.816212 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -361.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.166811 (E_RNA) where: Base-Base interactions energy: -240.192 where: short stacking energy: -100.836 Base-Backbone interact. energy: -0.265 local terms energy: -120.710071 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -345.913396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.913396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.913396 (E_RNA) where: Base-Base interactions energy: -238.513 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.662 local terms energy: -106.738223 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -354.022258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.022258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.022258 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.101 local terms energy: -120.679948 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -342.302816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.302816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.302816 (E_RNA) where: Base-Base interactions energy: -227.488 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.058 local terms energy: -114.756947 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -319.515231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.515231 (E_RNA) where: Base-Base interactions energy: -215.876 where: short stacking energy: -96.292 Base-Backbone interact. energy: 0.107 local terms energy: -103.746643 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -278.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.424739 (E_RNA) where: Base-Base interactions energy: -181.012 where: short stacking energy: -83.187 Base-Backbone interact. energy: -0.175 local terms energy: -97.237668 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -290.145214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.145214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.145214 (E_RNA) where: Base-Base interactions energy: -200.730 where: short stacking energy: -79.769 Base-Backbone interact. energy: -0.210 local terms energy: -89.205583 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -16.209 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -251.387664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.387664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.387664 (E_RNA) where: Base-Base interactions energy: -160.701 where: short stacking energy: -69.725 Base-Backbone interact. energy: 0.149 local terms energy: -90.835460 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -19.870 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: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -167.488485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.488485 (E_RNA) where: Base-Base interactions energy: -97.649 where: short stacking energy: -52.089 Base-Backbone interact. energy: -0.356 local terms energy: -69.483437 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: 1.325 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -191.157591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.157591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.157591 (E_RNA) where: Base-Base interactions energy: -102.677 where: short stacking energy: -44.769 Base-Backbone interact. energy: -0.488 local terms energy: -87.992563 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -350.696295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.696295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.696295 (E_RNA) where: Base-Base interactions energy: -246.034 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.452 local terms energy: -104.209821 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -346.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.602817 (E_RNA) where: Base-Base interactions energy: -236.741 where: short stacking energy: -99.130 Base-Backbone interact. energy: -1.285 local terms energy: -108.577258 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -357.573919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.573919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.573919 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -115.043 Base-Backbone interact. energy: -0.961 local terms energy: -114.925047 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -34.309 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: 172 Temperature: 1.050000 Total energy: -329.848332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.848332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.848332 (E_RNA) where: Base-Base interactions energy: -218.677 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.084 local terms energy: -111.086562 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -317.416955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.416955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.416955 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -72.648 Base-Backbone interact. energy: -0.263 local terms energy: -91.270841 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -15.688 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -281.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462752 (E_RNA) where: Base-Base interactions energy: -183.178 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.547 local terms energy: -97.738019 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -20.654 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -254.957561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957561 (E_RNA) where: Base-Base interactions energy: -165.094 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.229 local terms energy: -89.634790 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -17.241 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -271.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.186074 (E_RNA) where: Base-Base interactions energy: -185.558 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.492 local terms energy: -85.136460 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -13.705 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: 172 Temperature: 1.300000 Total energy: -208.283229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.283229 (E_RNA) where: Base-Base interactions energy: -119.576 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.597 local terms energy: -88.110762 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -137.525263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.525263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.525263 (E_RNA) where: Base-Base interactions energy: -66.837 where: short stacking energy: -39.322 Base-Backbone interact. energy: -0.233 local terms energy: -70.455966 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -355.466449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.466449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.466449 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.680 local terms energy: -109.101649 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -354.591720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.591720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.591720 (E_RNA) where: Base-Base interactions energy: -235.743 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.510 local terms energy: -118.338889 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -341.123129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.123129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.123129 (E_RNA) where: Base-Base interactions energy: -233.647 where: short stacking energy: -94.143 Base-Backbone interact. energy: -0.177 local terms energy: -107.299156 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -334.902373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.902373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.902373 (E_RNA) where: Base-Base interactions energy: -229.552 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.118 local terms energy: -105.232716 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -320.210349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.210349 (E_RNA) where: Base-Base interactions energy: -229.260 where: short stacking energy: -101.938 Base-Backbone interact. energy: 1.815 local terms energy: -92.764785 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -296.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.808756 (E_RNA) where: Base-Base interactions energy: -182.545 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.807 local terms energy: -113.457237 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -27.926 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -274.291088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.291088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.291088 (E_RNA) where: Base-Base interactions energy: -186.979 where: short stacking energy: -76.340 Base-Backbone interact. energy: 6.183 local terms energy: -93.495592 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -12.962 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -277.284122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.284122 (E_RNA) where: Base-Base interactions energy: -183.943 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.148 local terms energy: -93.192521 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -208.500623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.500623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.500623 (E_RNA) where: Base-Base interactions energy: -135.160 where: short stacking energy: -49.618 Base-Backbone interact. energy: 0.480 local terms energy: -73.820839 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -6.963 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -135.947557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.947557 (E_RNA) where: Base-Base interactions energy: -69.434 where: short stacking energy: -31.269 Base-Backbone interact. energy: 1.227 local terms energy: -67.740631 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: 7.827 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -359.512573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.512573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.512573 (E_RNA) where: Base-Base interactions energy: -240.844 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.058 local terms energy: -118.610763 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -352.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.812614 (E_RNA) where: Base-Base interactions energy: -245.387 where: short stacking energy: -98.333 Base-Backbone interact. energy: 0.306 local terms energy: -107.731245 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -27.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -354.349342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349342 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.129 local terms energy: -123.369691 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -18.741 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: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -326.502205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.502205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.502205 (E_RNA) where: Base-Base interactions energy: -221.063 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.025 local terms energy: -105.414348 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -28.663 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -326.935700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.935700 (E_RNA) where: Base-Base interactions energy: -219.237 where: short stacking energy: -93.792 Base-Backbone interact. energy: -0.038 local terms energy: -107.660697 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -273.317390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.317390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.317390 (E_RNA) where: Base-Base interactions energy: -180.616 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.807 local terms energy: -91.894597 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -4.866 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -299.444350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.444350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.444350 (E_RNA) where: Base-Base interactions energy: -200.525 where: short stacking energy: -92.551 Base-Backbone interact. energy: 1.314 local terms energy: -100.232720 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -14.745 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: 174 Temperature: 1.250000 Total energy: -282.875701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.875701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.875701 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -77.172 Base-Backbone interact. energy: -1.405 local terms energy: -96.057335 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -16.079 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: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -215.817840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.817840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.817840 (E_RNA) where: Base-Base interactions energy: -138.407 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.532 local terms energy: -76.878043 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.542 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -128.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.073577 (E_RNA) where: Base-Base interactions energy: -44.255 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.278 local terms energy: -83.540478 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -368.831304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.831304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.831304 (E_RNA) where: Base-Base interactions energy: -240.917 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.625 local terms energy: -127.289476 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -34.194 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -358.771782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.771782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.771782 (E_RNA) where: Base-Base interactions energy: -250.869 where: short stacking energy: -103.983 Base-Backbone interact. energy: 1.239 local terms energy: -109.141028 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -347.399733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.399733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399733 (E_RNA) where: Base-Base interactions energy: -233.933 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.145 local terms energy: -113.321909 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -29.001 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: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -331.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.025390 (E_RNA) where: Base-Base interactions energy: -228.823 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.496 local terms energy: -101.706754 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -325.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.311439 (E_RNA) where: Base-Base interactions energy: -221.857 where: short stacking energy: -89.332 Base-Backbone interact. energy: -1.236 local terms energy: -102.219167 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -329.215973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.215973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.215973 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -98.090 Base-Backbone interact. energy: -0.371 local terms energy: -94.089911 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -277.800933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.800933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.800933 (E_RNA) where: Base-Base interactions energy: -175.013 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.087 local terms energy: -102.701268 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -270.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.524291 (E_RNA) where: Base-Base interactions energy: -181.717 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.163 local terms energy: -88.644592 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -18.450 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: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -224.420086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.420086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.420086 (E_RNA) where: Base-Base interactions energy: -137.093 where: short stacking energy: -46.310 Base-Backbone interact. energy: -0.731 local terms energy: -86.596636 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.330 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -111.370914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.370914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.370914 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -28.431 Base-Backbone interact. energy: -0.890 local terms energy: -67.441944 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: 4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -364.706574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.706574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.706574 (E_RNA) where: Base-Base interactions energy: -235.472 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.595 local terms energy: -128.640069 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -353.717406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.717406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.717406 (E_RNA) where: Base-Base interactions energy: -239.202 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.595 local terms energy: -113.919886 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -18.476 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -342.007527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007527 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.794 local terms energy: -113.703978 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -17.981 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -341.561272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.561272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.561272 (E_RNA) where: Base-Base interactions energy: -233.439 where: short stacking energy: -116.311 Base-Backbone interact. energy: 1.245 local terms energy: -109.366915 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -359.908127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908127 (E_RNA) where: Base-Base interactions energy: -251.328 where: short stacking energy: -102.346 Base-Backbone interact. energy: -0.215 local terms energy: -108.365622 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -301.625191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.625191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.625191 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.473 local terms energy: -94.631533 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -280.288651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.288651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.288651 (E_RNA) where: Base-Base interactions energy: -183.209 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.347 local terms energy: -96.732036 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -17.955 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: 176 Temperature: 1.250000 Total energy: -268.412986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.412986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.412986 (E_RNA) where: Base-Base interactions energy: -167.175 where: short stacking energy: -92.863 Base-Backbone interact. energy: -0.610 local terms energy: -100.628253 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -23.411 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -203.290152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.290152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.290152 (E_RNA) where: Base-Base interactions energy: -131.286 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.733 local terms energy: -71.271856 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -113.329465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.329465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.329465 (E_RNA) where: Base-Base interactions energy: -38.809 where: short stacking energy: -35.991 Base-Backbone interact. energy: 1.364 local terms energy: -75.884174 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -361.325076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.325076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.325076 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -113.976 Base-Backbone interact. energy: -0.017 local terms energy: -115.357734 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -347.733007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.733007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.733007 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.531 local terms energy: -104.502810 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -12.330 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -344.465919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.465919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.465919 (E_RNA) where: Base-Base interactions energy: -231.177 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.565 local terms energy: -112.723837 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -341.884018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.884018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.884018 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -101.425 Base-Backbone interact. energy: -0.089 local terms energy: -110.547962 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -19.123 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: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -330.329330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.329330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.329330 (E_RNA) where: Base-Base interactions energy: -227.888 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.773 local terms energy: -101.668453 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -23.310 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -290.332524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.332524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.332524 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.472 local terms energy: -93.768179 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -15.764 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -306.838657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.838657 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -91.620 Base-Backbone interact. energy: -1.229 local terms energy: -103.112257 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -205.013180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.013180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.013180 (E_RNA) where: Base-Base interactions energy: -129.015 where: short stacking energy: -65.265 Base-Backbone interact. energy: -0.671 local terms energy: -75.326972 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -192.806677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.806677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.806677 (E_RNA) where: Base-Base interactions energy: -109.408 where: short stacking energy: -65.657 Base-Backbone interact. energy: 2.660 local terms energy: -86.059109 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -9.271 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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -116.215256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215256 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.346 local terms energy: -70.021768 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -351.552505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.552505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.552505 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -99.147 Base-Backbone interact. energy: -1.702 local terms energy: -114.282546 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -347.915477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.915477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915477 (E_RNA) where: Base-Base interactions energy: -238.359 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.139 local terms energy: -109.417389 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -14.205 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -350.124840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.124840 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -108.221 Base-Backbone interact. energy: 0.431 local terms energy: -113.282479 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -28.427 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: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -325.744198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.744198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.744198 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.104 local terms energy: -105.765976 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -311.029097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.029097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.029097 (E_RNA) where: Base-Base interactions energy: -212.608 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.058 local terms energy: -98.363371 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -18.017 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -344.790482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.790482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.790482 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -94.167 Base-Backbone interact. energy: -1.007 local terms energy: -109.327274 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -27.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -305.772114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.772114 (E_RNA) where: Base-Base interactions energy: -209.368 where: short stacking energy: -94.181 Base-Backbone interact. energy: 0.372 local terms energy: -96.776408 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -221.002846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.002846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.002846 (E_RNA) where: Base-Base interactions energy: -137.731 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.140 local terms energy: -83.131595 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -197.041383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.041383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.041383 (E_RNA) where: Base-Base interactions energy: -118.224 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.120 local terms energy: -78.697723 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -13.145 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -123.665575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.665575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.665575 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.005 local terms energy: -54.906802 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -346.759314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.759314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.759314 (E_RNA) where: Base-Base interactions energy: -247.998 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.809 local terms energy: -97.952359 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -17.506 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: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -348.989314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.989314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.989314 (E_RNA) where: Base-Base interactions energy: -236.208 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.003 local terms energy: -112.779166 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -30.333 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: 179 Temperature: 1.000000 Total energy: -346.013982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.013982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.013982 (E_RNA) where: Base-Base interactions energy: -235.946 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.858 local terms energy: -109.210559 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -319.702824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.702824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.702824 (E_RNA) where: Base-Base interactions energy: -212.579 where: short stacking energy: -89.612 Base-Backbone interact. energy: -0.364 local terms energy: -106.759592 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -15.056 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -316.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.570094 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.160 local terms energy: -111.121145 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -313.389699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.389699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.389699 (E_RNA) where: Base-Base interactions energy: -215.027 where: short stacking energy: -97.285 Base-Backbone interact. energy: 1.667 local terms energy: -100.030075 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -344.078374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.078374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078374 (E_RNA) where: Base-Base interactions energy: -253.535 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.371 local terms energy: -90.172130 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -249.173211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.173211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.173211 (E_RNA) where: Base-Base interactions energy: -156.728 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.050 local terms energy: -92.395868 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -192.809275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.809275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.809275 (E_RNA) where: Base-Base interactions energy: -116.001 where: short stacking energy: -64.215 Base-Backbone interact. energy: 0.131 local terms energy: -76.940018 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -6.582 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: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -153.303435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.303435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.303435 (E_RNA) where: Base-Base interactions energy: -82.571 where: short stacking energy: -39.035 Base-Backbone interact. energy: -2.387 local terms energy: -68.345723 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -354.606605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.606605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606605 (E_RNA) where: Base-Base interactions energy: -241.051 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.064 local terms energy: -113.491105 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -338.926585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.926585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926585 (E_RNA) where: Base-Base interactions energy: -227.955 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.941 local terms energy: -110.030714 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -351.805073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.805073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.805073 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.698 local terms energy: -103.872462 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -321.016283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.016283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.016283 (E_RNA) where: Base-Base interactions energy: -212.219 where: short stacking energy: -99.922 Base-Backbone interact. energy: -0.552 local terms energy: -108.245496 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -318.948160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.948160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.948160 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.333 local terms energy: -97.802556 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -315.302944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.302944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.302944 (E_RNA) where: Base-Base interactions energy: -203.749 where: short stacking energy: -88.957 Base-Backbone interact. energy: 1.948 local terms energy: -113.502068 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -332.592943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592943 (E_RNA) where: Base-Base interactions energy: -235.197 where: short stacking energy: -96.027 Base-Backbone interact. energy: -0.380 local terms energy: -97.015151 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -243.694062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694062 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -63.600 Base-Backbone interact. energy: -0.190 local terms energy: -84.070275 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -164.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.414353 (E_RNA) where: Base-Base interactions energy: -80.633 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.637 local terms energy: -83.144651 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.483 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -168.154242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.154242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.154242 (E_RNA) where: Base-Base interactions energy: -108.879 where: short stacking energy: -57.472 Base-Backbone interact. energy: 2.445 local terms energy: -61.719876 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -362.396087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.396087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.396087 (E_RNA) where: Base-Base interactions energy: -238.209 where: short stacking energy: -112.699 Base-Backbone interact. energy: -0.008 local terms energy: -124.178912 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -355.101968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.101968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.101968 (E_RNA) where: Base-Base interactions energy: -232.157 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.048 local terms energy: -122.896275 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -344.115609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.115609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.115609 (E_RNA) where: Base-Base interactions energy: -230.702 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.181 local terms energy: -113.232221 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -27.414 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -332.752303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.752303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.752303 (E_RNA) where: Base-Base interactions energy: -214.803 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.797 local terms energy: -117.152996 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -305.533844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.533844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.533844 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -85.042 Base-Backbone interact. energy: 1.337 local terms energy: -95.205843 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -343.332603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.332603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.332603 (E_RNA) where: Base-Base interactions energy: -230.589 where: short stacking energy: -104.664 Base-Backbone interact. energy: 1.190 local terms energy: -113.934066 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -31.681 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: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -307.508928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.508928 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.393 local terms energy: -96.592304 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -244.296470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.296470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.296470 (E_RNA) where: Base-Base interactions energy: -146.636 where: short stacking energy: -81.003 Base-Backbone interact. energy: -0.430 local terms energy: -97.230551 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -122.016348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.016348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.016348 (E_RNA) where: Base-Base interactions energy: -59.517 where: short stacking energy: -51.503 Base-Backbone interact. energy: -1.770 local terms energy: -60.729221 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: 1.520 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -162.045970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.045970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.045970 (E_RNA) where: Base-Base interactions energy: -93.489 where: short stacking energy: -53.992 Base-Backbone interact. energy: -0.017 local terms energy: -68.539793 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -4.024 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -359.657935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.657935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.657935 (E_RNA) where: Base-Base interactions energy: -241.464 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.068 local terms energy: -118.126462 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -349.242560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.242560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.242560 (E_RNA) where: Base-Base interactions energy: -240.597 where: short stacking energy: -104.826 Base-Backbone interact. energy: -0.919 local terms energy: -107.726679 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -337.150979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.150979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.150979 (E_RNA) where: Base-Base interactions energy: -225.647 where: short stacking energy: -103.161 Base-Backbone interact. energy: -0.164 local terms energy: -111.339723 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.669 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: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -320.609647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.609647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.609647 (E_RNA) where: Base-Base interactions energy: -217.952 where: short stacking energy: -95.946 Base-Backbone interact. energy: 0.025 local terms energy: -102.683147 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -18.576 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -339.489989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.489989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.489989 (E_RNA) where: Base-Base interactions energy: -231.454 where: short stacking energy: -101.022 Base-Backbone interact. energy: 0.495 local terms energy: -108.530970 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -308.120860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.120860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.120860 (E_RNA) where: Base-Base interactions energy: -220.310 where: short stacking energy: -79.452 Base-Backbone interact. energy: 0.027 local terms energy: -87.837030 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -311.705340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.705340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.705340 (E_RNA) where: Base-Base interactions energy: -211.474 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.287 local terms energy: -99.944064 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -254.900507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.900507 (E_RNA) where: Base-Base interactions energy: -163.164 where: short stacking energy: -82.439 Base-Backbone interact. energy: 0.779 local terms energy: -92.514953 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -19.294 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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -214.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041364 (E_RNA) where: Base-Base interactions energy: -140.565 where: short stacking energy: -58.594 Base-Backbone interact. energy: -1.092 local terms energy: -72.384348 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -115.761251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.761251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.761251 (E_RNA) where: Base-Base interactions energy: -48.271 where: short stacking energy: -38.033 Base-Backbone interact. energy: -0.629 local terms energy: -66.861221 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -360.236754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.236754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.236754 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.017 local terms energy: -119.144105 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -14.576 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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -336.864948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.864948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.864948 (E_RNA) where: Base-Base interactions energy: -232.924 where: short stacking energy: -88.414 Base-Backbone interact. energy: 0.463 local terms energy: -104.403086 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -337.258781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.258781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.258781 (E_RNA) where: Base-Base interactions energy: -222.251 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.225 local terms energy: -114.782269 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.684 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -348.117909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.117909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.117909 (E_RNA) where: Base-Base interactions energy: -225.238 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.376 local terms energy: -122.503858 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -323.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993942 (E_RNA) where: Base-Base interactions energy: -221.805 where: short stacking energy: -83.832 Base-Backbone interact. energy: -0.480 local terms energy: -101.708842 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -26.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -323.001223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.001223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.001223 (E_RNA) where: Base-Base interactions energy: -222.542 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.735 local terms energy: -99.724146 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -281.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.672852 (E_RNA) where: Base-Base interactions energy: -182.172 where: short stacking energy: -78.208 Base-Backbone interact. energy: -0.369 local terms energy: -99.131902 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -16.613 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -297.586669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586669 (E_RNA) where: Base-Base interactions energy: -206.508 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.259 local terms energy: -90.819372 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -197.823114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.823114 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -44.245 Base-Backbone interact. energy: -0.334 local terms energy: -73.918655 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -105.729911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729911 (E_RNA) where: Base-Base interactions energy: -25.288 where: short stacking energy: -24.351 Base-Backbone interact. energy: -0.307 local terms energy: -80.135288 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -2.198 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: 184 Temperature: 0.900000 Total energy: -356.428048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428048 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.704 local terms energy: -122.179068 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -22.117 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -348.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563770 (E_RNA) where: Base-Base interactions energy: -227.164 where: short stacking energy: -102.493 Base-Backbone interact. energy: -0.015 local terms energy: -121.384851 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -28.529 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -335.841218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.841218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.841218 (E_RNA) where: Base-Base interactions energy: -228.054 where: short stacking energy: -91.961 Base-Backbone interact. energy: -1.001 local terms energy: -106.786304 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -351.856497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856497 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.144 local terms energy: -100.757460 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -330.655637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.655637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655637 (E_RNA) where: Base-Base interactions energy: -213.775 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.053 local terms energy: -116.828019 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -18.854 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: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -318.290341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.290341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.290341 (E_RNA) where: Base-Base interactions energy: -210.133 where: short stacking energy: -94.487 Base-Backbone interact. energy: 0.166 local terms energy: -108.323302 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -302.893353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.893353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.893353 (E_RNA) where: Base-Base interactions energy: -210.565 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.057 local terms energy: -92.271841 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -11.965 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -21.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -282.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.714706 (E_RNA) where: Base-Base interactions energy: -200.962 where: short stacking energy: -74.565 Base-Backbone interact. energy: -1.139 local terms energy: -80.614241 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -17.532 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -183.223304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.223304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.223304 (E_RNA) where: Base-Base interactions energy: -99.254 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.076 local terms energy: -83.893599 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -12.254 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -106.786948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786948 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -42.291 Base-Backbone interact. energy: 4.832 local terms energy: -69.327103 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -345.661526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661526 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.158 local terms energy: -115.155803 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -351.208040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.208040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.208040 (E_RNA) where: Base-Base interactions energy: -237.061 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.022 local terms energy: -114.124858 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -346.931111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.931111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.931111 (E_RNA) where: Base-Base interactions energy: -237.378 where: short stacking energy: -99.057 Base-Backbone interact. energy: -0.069 local terms energy: -109.484666 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.462 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: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -333.288045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.288045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.288045 (E_RNA) where: Base-Base interactions energy: -222.225 where: short stacking energy: -100.983 Base-Backbone interact. energy: -0.783 local terms energy: -110.279285 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -346.738880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.738880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.738880 (E_RNA) where: Base-Base interactions energy: -247.091 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.673 local terms energy: -98.975000 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -304.623185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.623185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.623185 (E_RNA) where: Base-Base interactions energy: -212.309 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.385 local terms energy: -91.928889 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.906 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -309.020475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.020475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.020475 (E_RNA) where: Base-Base interactions energy: -213.626 where: short stacking energy: -101.629 Base-Backbone interact. energy: 0.086 local terms energy: -95.480827 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -30.003 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -284.005288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.005288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.005288 (E_RNA) where: Base-Base interactions energy: -207.004 where: short stacking energy: -81.749 Base-Backbone interact. energy: -1.174 local terms energy: -75.827361 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -172.240888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.240888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.240888 (E_RNA) where: Base-Base interactions energy: -90.827 where: short stacking energy: -55.770 Base-Backbone interact. energy: 1.120 local terms energy: -82.534195 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -124.607801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.607801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.607801 (E_RNA) where: Base-Base interactions energy: -43.212 where: short stacking energy: -42.939 Base-Backbone interact. energy: 0.370 local terms energy: -81.765513 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -352.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.943852 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.777 local terms energy: -114.607083 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -350.350741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.350741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.350741 (E_RNA) where: Base-Base interactions energy: -230.774 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.041 local terms energy: -119.535276 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -339.909297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.909297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.909297 (E_RNA) where: Base-Base interactions energy: -227.714 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.149 local terms energy: -112.045610 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -335.303646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.303646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.303646 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.154 local terms energy: -115.878325 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -306.258887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.258887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.258887 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -97.309 Base-Backbone interact. energy: -0.403 local terms energy: -91.633947 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -345.803585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.803585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.803585 (E_RNA) where: Base-Base interactions energy: -249.526 where: short stacking energy: -97.090 Base-Backbone interact. energy: 0.321 local terms energy: -96.598969 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -14.666 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -289.224592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.224592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.224592 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.594 local terms energy: -85.988276 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -310.528586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.528586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.528586 (E_RNA) where: Base-Base interactions energy: -209.908 where: short stacking energy: -83.343 Base-Backbone interact. energy: 0.677 local terms energy: -101.297731 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -170.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.632717 (E_RNA) where: Base-Base interactions energy: -90.345 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.610 local terms energy: -79.677070 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -9.908 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -103.780919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.780919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.780919 (E_RNA) where: Base-Base interactions energy: -35.552 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.264 local terms energy: -67.965262 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -351.913484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.913484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.913484 (E_RNA) where: Base-Base interactions energy: -239.474 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.076 local terms energy: -112.364184 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -346.408288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.408288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.408288 (E_RNA) where: Base-Base interactions energy: -251.243 where: short stacking energy: -94.317 Base-Backbone interact. energy: 0.166 local terms energy: -95.330431 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -349.305814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.305814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.305814 (E_RNA) where: Base-Base interactions energy: -229.285 where: short stacking energy: -100.095 Base-Backbone interact. energy: 0.080 local terms energy: -120.100792 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -324.447740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.447740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.447740 (E_RNA) where: Base-Base interactions energy: -215.625 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.217 local terms energy: -108.606311 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -23.436 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -323.335892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.335892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.335892 (E_RNA) where: Base-Base interactions energy: -220.815 where: short stacking energy: -87.789 Base-Backbone interact. energy: -0.661 local terms energy: -101.859866 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -340.435202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.435202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.435202 (E_RNA) where: Base-Base interactions energy: -228.703 where: short stacking energy: -88.519 Base-Backbone interact. energy: -0.512 local terms energy: -111.220431 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -22.134 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -301.621025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.621025 (E_RNA) where: Base-Base interactions energy: -205.919 where: short stacking energy: -89.095 Base-Backbone interact. energy: 0.317 local terms energy: -96.018726 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -302.726457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.726457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.726457 (E_RNA) where: Base-Base interactions energy: -208.741 where: short stacking energy: -93.094 Base-Backbone interact. energy: -0.417 local terms energy: -93.568633 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -116.597531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.597531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.597531 (E_RNA) where: Base-Base interactions energy: -50.650 where: short stacking energy: -45.813 Base-Backbone interact. energy: 1.187 local terms energy: -67.134209 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: 1.138 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -111.875257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.875257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.875257 (E_RNA) where: Base-Base interactions energy: -36.296 where: short stacking energy: -23.540 Base-Backbone interact. energy: -0.319 local terms energy: -75.259598 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -360.248725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.248725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.248725 (E_RNA) where: Base-Base interactions energy: -244.281 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.159 local terms energy: -115.808615 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -32.395 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -349.523294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.523294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.523294 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -103.923 Base-Backbone interact. energy: 0.105 local terms energy: -108.985442 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -340.764931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.764931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.764931 (E_RNA) where: Base-Base interactions energy: -229.111 where: short stacking energy: -109.611 Base-Backbone interact. energy: -0.035 local terms energy: -111.618258 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -341.757867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.757867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.757867 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -100.412 Base-Backbone interact. energy: 2.062 local terms energy: -104.897203 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -339.175181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.175181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.175181 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.277 local terms energy: -98.128564 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -288.248705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.248705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248705 (E_RNA) where: Base-Base interactions energy: -202.281 where: short stacking energy: -86.175 Base-Backbone interact. energy: 0.623 local terms energy: -86.591244 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -278.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.830414 (E_RNA) where: Base-Base interactions energy: -185.178 where: short stacking energy: -85.092 Base-Backbone interact. energy: -0.297 local terms energy: -93.355656 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -288.214345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.214345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.214345 (E_RNA) where: Base-Base interactions energy: -196.875 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.569 local terms energy: -90.770982 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -12.209 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -146.280993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.280993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.280993 (E_RNA) where: Base-Base interactions energy: -60.428 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.028 local terms energy: -85.824699 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -14.457 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -121.793515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.793515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.793515 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -42.115 Base-Backbone interact. energy: 0.560 local terms energy: -70.289820 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -3.153 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -362.826871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.826871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826871 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.165 local terms energy: -115.311356 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.853 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: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -347.474934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.474934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.474934 (E_RNA) where: Base-Base interactions energy: -236.242 where: short stacking energy: -105.294 Base-Backbone interact. energy: -0.461 local terms energy: -110.771982 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -337.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772097 (E_RNA) where: Base-Base interactions energy: -228.280 where: short stacking energy: -97.416 Base-Backbone interact. energy: 0.166 local terms energy: -109.657760 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -16.739 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -361.866764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.866764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866764 (E_RNA) where: Base-Base interactions energy: -251.951 where: short stacking energy: -98.128 Base-Backbone interact. energy: -0.230 local terms energy: -109.685418 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -331.970140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.970140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.970140 (E_RNA) where: Base-Base interactions energy: -222.685 where: short stacking energy: -101.070 Base-Backbone interact. energy: -0.230 local terms energy: -109.055072 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -294.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.659490 (E_RNA) where: Base-Base interactions energy: -192.087 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.251 local terms energy: -102.322120 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -259.224283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.224283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.224283 (E_RNA) where: Base-Base interactions energy: -166.767 where: short stacking energy: -78.174 Base-Backbone interact. energy: -0.121 local terms energy: -92.337065 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -258.696081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.696081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.696081 (E_RNA) where: Base-Base interactions energy: -177.813 where: short stacking energy: -69.299 Base-Backbone interact. energy: -1.244 local terms energy: -79.639079 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -10.618 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -10.106 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -128.607461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.607461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.607461 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -51.123 Base-Backbone interact. energy: 0.294 local terms energy: -77.778505 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -7.602 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -123.189956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.189956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.189956 (E_RNA) where: Base-Base interactions energy: -52.370 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.336 local terms energy: -70.484501 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -361.585360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.585360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.585360 (E_RNA) where: Base-Base interactions energy: -236.129 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.014 local terms energy: -125.441767 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -352.604230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.604230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.604230 (E_RNA) where: Base-Base interactions energy: -240.388 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.074 local terms energy: -112.142278 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -366.552407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.552407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.552407 (E_RNA) where: Base-Base interactions energy: -255.052 where: short stacking energy: -102.379 Base-Backbone interact. energy: 1.780 local terms energy: -113.279979 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -326.687478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.687478 (E_RNA) where: Base-Base interactions energy: -223.585 where: short stacking energy: -87.483 Base-Backbone interact. energy: -0.749 local terms energy: -102.353802 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -335.486827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.486827 (E_RNA) where: Base-Base interactions energy: -223.406 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.070 local terms energy: -112.011010 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -30.860 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: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -324.032749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.032749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.032749 (E_RNA) where: Base-Base interactions energy: -212.184 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.537 local terms energy: -111.312005 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -237.039700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.039700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.039700 (E_RNA) where: Base-Base interactions energy: -145.288 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.181 local terms energy: -91.570723 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -247.062513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.062513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.062513 (E_RNA) where: Base-Base interactions energy: -159.648 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.889 local terms energy: -86.524977 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -128.595933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.595933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.595933 (E_RNA) where: Base-Base interactions energy: -59.144 where: short stacking energy: -56.448 Base-Backbone interact. energy: 0.093 local terms energy: -69.545429 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -109.258054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.258054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.258054 (E_RNA) where: Base-Base interactions energy: -37.556 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.142 local terms energy: -71.560422 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -360.778187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.778187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.778187 (E_RNA) where: Base-Base interactions energy: -239.729 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.045 local terms energy: -121.004626 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -378.767843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.767843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767843 (E_RNA) where: Base-Base interactions energy: -257.626 where: short stacking energy: -102.558 Base-Backbone interact. energy: 0.695 local terms energy: -121.836702 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -340.153916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.153916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.153916 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.005 local terms energy: -112.160480 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -332.567874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567874 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.494 local terms energy: -98.875705 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -324.621251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.621251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.621251 (E_RNA) where: Base-Base interactions energy: -221.355 where: short stacking energy: -97.714 Base-Backbone interact. energy: 0.216 local terms energy: -103.481926 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -11.441 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -312.765578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.765578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.765578 (E_RNA) where: Base-Base interactions energy: -218.939 where: short stacking energy: -86.283 Base-Backbone interact. energy: 1.084 local terms energy: -94.911110 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -239.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.277239 (E_RNA) where: Base-Base interactions energy: -159.887 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.413 local terms energy: -78.977626 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -246.783614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.783614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.783614 (E_RNA) where: Base-Base interactions energy: -170.551 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.154 local terms energy: -76.078377 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -13.080 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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -121.375517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.375517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.375517 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -45.926 Base-Backbone interact. energy: -0.348 local terms energy: -75.101583 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -102.609328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.609328 (E_RNA) where: Base-Base interactions energy: -26.898 where: short stacking energy: -26.770 Base-Backbone interact. energy: -0.603 local terms energy: -75.108499 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: 1.399 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: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -375.814262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.814262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814262 (E_RNA) where: Base-Base interactions energy: -261.147 where: short stacking energy: -103.457 Base-Backbone interact. energy: -0.545 local terms energy: -114.122595 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -358.556907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.556907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.556907 (E_RNA) where: Base-Base interactions energy: -242.682 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.018 local terms energy: -115.856123 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.679 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -345.661629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.661629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.661629 (E_RNA) where: Base-Base interactions energy: -247.173 where: short stacking energy: -97.832 Base-Backbone interact. energy: 1.013 local terms energy: -99.500759 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -15.325 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: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -329.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.112999 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -93.693 Base-Backbone interact. energy: 0.384 local terms energy: -110.487690 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -20.462 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -330.234054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.234054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.234054 (E_RNA) where: Base-Base interactions energy: -225.332 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.019 local terms energy: -104.883068 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.468 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -320.587357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.587357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.587357 (E_RNA) where: Base-Base interactions energy: -217.776 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.916 local terms energy: -101.894369 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.253 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -277.685964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.685964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.685964 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -76.526 Base-Backbone interact. energy: -0.297 local terms energy: -84.308058 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -240.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.231829 (E_RNA) where: Base-Base interactions energy: -153.576 where: short stacking energy: -60.650 Base-Backbone interact. energy: -1.156 local terms energy: -85.499919 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -13.314 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -129.567640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.567640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.567640 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.132 local terms energy: -67.904796 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -113.292973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.292973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.292973 (E_RNA) where: Base-Base interactions energy: -44.749 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.209 local terms energy: -68.335845 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -375.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.097605 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.275 local terms energy: -113.474750 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -349.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496485 (E_RNA) where: Base-Base interactions energy: -234.362 where: short stacking energy: -99.465 Base-Backbone interact. energy: -0.522 local terms energy: -114.612931 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -337.511749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.511749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.511749 (E_RNA) where: Base-Base interactions energy: -226.313 where: short stacking energy: -100.447 Base-Backbone interact. energy: 0.774 local terms energy: -111.972754 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -29.085 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -340.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.359981 (E_RNA) where: Base-Base interactions energy: -234.031 where: short stacking energy: -106.801 Base-Backbone interact. energy: -0.250 local terms energy: -106.079072 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -10.545 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: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -329.834467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834467 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.179 local terms energy: -107.660085 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -300.521160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521160 (E_RNA) where: Base-Base interactions energy: -202.734 where: short stacking energy: -84.952 Base-Backbone interact. energy: 0.085 local terms energy: -97.871850 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.188 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -301.175882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.175882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.175882 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.617 local terms energy: -99.000949 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -27.116 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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -201.425286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.425286 (E_RNA) where: Base-Base interactions energy: -114.338 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.240 local terms energy: -86.848123 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -115.054085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054085 (E_RNA) where: Base-Base interactions energy: -44.289 where: short stacking energy: -41.111 Base-Backbone interact. energy: -0.747 local terms energy: -70.018645 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -113.584311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.584311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.584311 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.423 local terms energy: -65.020292 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -377.203626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.203626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.203626 (E_RNA) where: Base-Base interactions energy: -263.688 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.591 local terms energy: -112.924738 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -354.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.785164 (E_RNA) where: Base-Base interactions energy: -237.782 where: short stacking energy: -109.970 Base-Backbone interact. energy: 0.017 local terms energy: -117.019672 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -16.861 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: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -348.289309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.289309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289309 (E_RNA) where: Base-Base interactions energy: -236.164 where: short stacking energy: -90.204 Base-Backbone interact. energy: -1.379 local terms energy: -110.745792 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -21.334 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -336.890222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.890222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.890222 (E_RNA) where: Base-Base interactions energy: -226.747 where: short stacking energy: -97.710 Base-Backbone interact. energy: -0.858 local terms energy: -109.285048 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -14.598 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -295.507068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.507068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.507068 (E_RNA) where: Base-Base interactions energy: -205.882 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.486 local terms energy: -89.139226 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -324.961995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.961995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.961995 (E_RNA) where: Base-Base interactions energy: -231.471 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.012 local terms energy: -93.478982 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -11.552 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: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -312.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649556 (E_RNA) where: Base-Base interactions energy: -213.502 where: short stacking energy: -95.770 Base-Backbone interact. energy: 0.226 local terms energy: -99.372895 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -213.980613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.980613 (E_RNA) where: Base-Base interactions energy: -135.758 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.175 local terms energy: -78.048598 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -13.521 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -122.792828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.792828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.792828 (E_RNA) where: Base-Base interactions energy: -46.281 where: short stacking energy: -41.229 Base-Backbone interact. energy: -0.600 local terms energy: -75.911908 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -5.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -163.455961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.455961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.455961 (E_RNA) where: Base-Base interactions energy: -89.744 where: short stacking energy: -43.980 Base-Backbone interact. energy: 0.512 local terms energy: -74.223332 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -2.700 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -368.639112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.639112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.639112 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.438 local terms energy: -106.000505 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -13.312 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: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -346.167604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.167604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.167604 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.559 local terms energy: -111.502307 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -338.015954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.015954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.015954 (E_RNA) where: Base-Base interactions energy: -230.492 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.502 local terms energy: -107.022849 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -331.432624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.432624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.432624 (E_RNA) where: Base-Base interactions energy: -229.306 where: short stacking energy: -100.217 Base-Backbone interact. energy: -0.271 local terms energy: -101.855856 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -271.427117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.427117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.427117 (E_RNA) where: Base-Base interactions energy: -183.172 where: short stacking energy: -84.445 Base-Backbone interact. energy: 0.984 local terms energy: -89.238402 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -16.957 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -334.558212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.558212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558212 (E_RNA) where: Base-Base interactions energy: -234.162 where: short stacking energy: -90.565 Base-Backbone interact. energy: -1.317 local terms energy: -99.078779 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -25.086 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -311.244072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.244072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.244072 (E_RNA) where: Base-Base interactions energy: -221.190 where: short stacking energy: -88.108 Base-Backbone interact. energy: 0.279 local terms energy: -90.332923 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -9.614 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -123.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.584646 (E_RNA) where: Base-Base interactions energy: -47.589 where: short stacking energy: -42.192 Base-Backbone interact. energy: -0.936 local terms energy: -75.060195 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -5.575 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -204.588368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.588368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.588368 (E_RNA) where: Base-Base interactions energy: -116.344 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.115 local terms energy: -88.129543 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -181.411622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411622 (E_RNA) where: Base-Base interactions energy: -96.599 where: short stacking energy: -45.102 Base-Backbone interact. energy: 0.978 local terms energy: -85.790355 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -378.114239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114239 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.564 local terms energy: -110.466402 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -351.877051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.877051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.877051 (E_RNA) where: Base-Base interactions energy: -235.686 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.621 local terms energy: -115.570562 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -17.662 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -340.232352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.232352 (E_RNA) where: Base-Base interactions energy: -231.280 where: short stacking energy: -100.718 Base-Backbone interact. energy: -0.275 local terms energy: -108.677140 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -27.484 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -335.751920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.751920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.751920 (E_RNA) where: Base-Base interactions energy: -219.759 where: short stacking energy: -104.882 Base-Backbone interact. energy: 0.839 local terms energy: -116.832132 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -19.421 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -328.941271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.941271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.941271 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.375 local terms energy: -105.118633 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -17.628 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: 6, replica: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -286.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.151085 (E_RNA) where: Base-Base interactions energy: -199.085 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.069 local terms energy: -86.996401 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -14.516 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -308.006467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.006467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.006467 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -90.303 Base-Backbone interact. energy: -0.150 local terms energy: -103.873046 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -19.830 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -136.995368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.995368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.995368 (E_RNA) where: Base-Base interactions energy: -50.501 where: short stacking energy: -40.412 Base-Backbone interact. energy: 1.377 local terms energy: -87.870807 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -19.391 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: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -243.513614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.513614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.513614 (E_RNA) where: Base-Base interactions energy: -158.021 where: short stacking energy: -74.308 Base-Backbone interact. energy: -0.555 local terms energy: -84.937841 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -148.591522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.591522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.591522 (E_RNA) where: Base-Base interactions energy: -77.829 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.835 local terms energy: -69.927548 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -375.458925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.458925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458925 (E_RNA) where: Base-Base interactions energy: -259.413 where: short stacking energy: -108.330 Base-Backbone interact. energy: -1.145 local terms energy: -114.901441 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -346.806432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.806432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.806432 (E_RNA) where: Base-Base interactions energy: -238.012 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.126 local terms energy: -108.668609 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -31.500 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -334.887863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.887863 (E_RNA) where: Base-Base interactions energy: -231.139 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.272 local terms energy: -103.476869 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -22.599 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -328.552945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552945 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.404 local terms energy: -114.417064 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -319.643762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.643762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643762 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.098 local terms energy: -102.192836 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -302.823396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.823396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.823396 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.393 local terms energy: -88.730267 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -294.866822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.866822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.866822 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -78.321 Base-Backbone interact. energy: 0.549 local terms energy: -93.638399 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.048 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -232.512510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.512510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.512510 (E_RNA) where: Base-Base interactions energy: -146.728 where: short stacking energy: -63.590 Base-Backbone interact. energy: -1.050 local terms energy: -84.734524 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -8.503 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -130.775035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.775035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.775035 (E_RNA) where: Base-Base interactions energy: -61.360 where: short stacking energy: -45.579 Base-Backbone interact. energy: -0.777 local terms energy: -68.637985 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -4.491 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: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -128.946648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.946648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.946648 (E_RNA) where: Base-Base interactions energy: -62.855 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.646 local terms energy: -65.445560 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -13.426 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: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -364.506450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.506450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506450 (E_RNA) where: Base-Base interactions energy: -236.522 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.044 local terms energy: -127.940205 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -361.743418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.743418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.743418 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.140 local terms energy: -104.477368 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -14.134 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -337.670319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.670319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.670319 (E_RNA) where: Base-Base interactions energy: -229.644 where: short stacking energy: -106.112 Base-Backbone interact. energy: -0.045 local terms energy: -107.981292 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -18.812 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -340.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.361503 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -101.964 Base-Backbone interact. energy: -0.173 local terms energy: -111.697007 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -28.236 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: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -311.895284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.895284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.895284 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -86.290 Base-Backbone interact. energy: -0.076 local terms energy: -93.961462 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.583 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -332.345226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.345226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.345226 (E_RNA) where: Base-Base interactions energy: -218.940 where: short stacking energy: -100.299 Base-Backbone interact. energy: -1.436 local terms energy: -111.969538 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.706 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -288.171352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.171352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.171352 (E_RNA) where: Base-Base interactions energy: -197.409 where: short stacking energy: -74.785 Base-Backbone interact. energy: -0.567 local terms energy: -90.194920 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -208.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.430284 (E_RNA) where: Base-Base interactions energy: -119.343 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.428 local terms energy: -88.658957 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -119.787377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.787377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.787377 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -28.867 Base-Backbone interact. energy: 1.054 local terms energy: -73.688685 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: 4.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -123.384283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.384283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.384283 (E_RNA) where: Base-Base interactions energy: -52.861 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.918 local terms energy: -69.605104 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -2.598 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -353.221025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.221025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.221025 (E_RNA) where: Base-Base interactions energy: -236.550 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.515 local terms energy: -116.155765 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -364.982437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.982437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.982437 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -108.486 Base-Backbone interact. energy: 1.428 local terms energy: -110.853912 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -26.730 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: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -334.204121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.204121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.204121 (E_RNA) where: Base-Base interactions energy: -229.039 where: short stacking energy: -102.819 Base-Backbone interact. energy: 0.020 local terms energy: -105.184792 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -326.849451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.849451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.849451 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -97.956 Base-Backbone interact. energy: -2.536 local terms energy: -96.627379 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -20.581 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -331.462168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.462168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.462168 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -95.704 Base-Backbone interact. energy: -0.160 local terms energy: -112.371181 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -312.510753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510753 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -94.741 Base-Backbone interact. energy: -0.187 local terms energy: -95.367938 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -273.841414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.841414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841414 (E_RNA) where: Base-Base interactions energy: -185.531 where: short stacking energy: -64.093 Base-Backbone interact. energy: -0.665 local terms energy: -87.644787 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.230 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -199.892774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.892774 (E_RNA) where: Base-Base interactions energy: -126.453 where: short stacking energy: -66.605 Base-Backbone interact. energy: -1.372 local terms energy: -72.067410 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.307 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -118.400645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.400645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.400645 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -42.899 Base-Backbone interact. energy: -0.572 local terms energy: -64.344214 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -1.594 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -107.716940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.716940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.716940 (E_RNA) where: Base-Base interactions energy: -46.955 where: short stacking energy: -35.809 Base-Backbone interact. energy: -0.412 local terms energy: -60.349753 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -374.586344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.586344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.586344 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -102.029 Base-Backbone interact. energy: 0.769 local terms energy: -112.909398 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -343.576412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.576412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576412 (E_RNA) where: Base-Base interactions energy: -229.063 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.026 local terms energy: -114.487357 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -28.369 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: 200 Temperature: 1.000000 Total energy: -343.127404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.127404 (E_RNA) where: Base-Base interactions energy: -238.416 where: short stacking energy: -100.658 Base-Backbone interact. energy: 0.378 local terms energy: -105.089607 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -318.310795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.310795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.310795 (E_RNA) where: Base-Base interactions energy: -221.427 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.398 local terms energy: -96.485837 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -329.098990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.098990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.098990 (E_RNA) where: Base-Base interactions energy: -229.317 where: short stacking energy: -91.792 Base-Backbone interact. energy: -0.663 local terms energy: -99.119693 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -316.234324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.234324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.234324 (E_RNA) where: Base-Base interactions energy: -217.029 where: short stacking energy: -95.940 Base-Backbone interact. energy: 1.760 local terms energy: -100.964865 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -27.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -271.005716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.005716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.005716 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.145 local terms energy: -96.514949 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -174.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.270067 (E_RNA) where: Base-Base interactions energy: -95.706 where: short stacking energy: -50.046 Base-Backbone interact. energy: -0.095 local terms energy: -78.469628 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -123.052135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.052135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.052135 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.380 local terms energy: -72.416533 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -131.903745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.903745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.903745 (E_RNA) where: Base-Base interactions energy: -50.597 where: short stacking energy: -45.875 Base-Backbone interact. energy: -0.752 local terms energy: -80.554492 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -380.853721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853721 (E_RNA) where: Base-Base interactions energy: -264.393 where: short stacking energy: -100.153 Base-Backbone interact. energy: 0.302 local terms energy: -116.762720 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -353.862855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.862855 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.190 local terms energy: -117.154846 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -341.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.181026 (E_RNA) where: Base-Base interactions energy: -226.354 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.410 local terms energy: -114.417365 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -308.309302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.309302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.309302 (E_RNA) where: Base-Base interactions energy: -212.456 where: short stacking energy: -95.911 Base-Backbone interact. energy: 0.264 local terms energy: -96.117415 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -12.568 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: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -314.524314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.524314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.524314 (E_RNA) where: Base-Base interactions energy: -214.246 where: short stacking energy: -93.561 Base-Backbone interact. energy: -0.231 local terms energy: -100.047544 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.583 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -287.860948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.860948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.860948 (E_RNA) where: Base-Base interactions energy: -191.543 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.474 local terms energy: -95.844433 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -318.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.696263 (E_RNA) where: Base-Base interactions energy: -210.302 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.123 local terms energy: -108.271655 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -27.299 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -200.873364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.873364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.873364 (E_RNA) where: Base-Base interactions energy: -110.066 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.147 local terms energy: -90.660767 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -13.437 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -124.353437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.353437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.353437 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -38.853 Base-Backbone interact. energy: 0.222 local terms energy: -62.901275 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: 5.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -144.408709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.408709 (E_RNA) where: Base-Base interactions energy: -60.778 where: short stacking energy: -41.606 Base-Backbone interact. energy: 1.757 local terms energy: -85.388500 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -373.126568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126568 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -104.965 Base-Backbone interact. energy: -0.121 local terms energy: -114.442137 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -354.433646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.433646 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -107.889 Base-Backbone interact. energy: -0.975 local terms energy: -115.606291 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -14.430 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -328.322412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.322412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.322412 (E_RNA) where: Base-Base interactions energy: -222.199 where: short stacking energy: -91.621 Base-Backbone interact. energy: -1.798 local terms energy: -104.326300 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -331.642344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.642344 (E_RNA) where: Base-Base interactions energy: -216.064 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.773 local terms energy: -114.804938 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -296.710219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.710219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.710219 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -83.021 Base-Backbone interact. energy: 1.528 local terms energy: -96.641727 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.698 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -298.140069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.140069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.140069 (E_RNA) where: Base-Base interactions energy: -201.179 where: short stacking energy: -79.665 Base-Backbone interact. energy: -0.202 local terms energy: -96.759146 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -16.833 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: 202 Temperature: 1.200000 Total energy: -313.539668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.539668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.539668 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -82.823 Base-Backbone interact. energy: 0.062 local terms energy: -107.929528 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -207.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.146860 (E_RNA) where: Base-Base interactions energy: -119.413 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.028 local terms energy: -87.706048 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -144.725840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.725840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.725840 (E_RNA) where: Base-Base interactions energy: -75.691 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.380 local terms energy: -68.654929 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -103.978843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.978843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.978843 (E_RNA) where: Base-Base interactions energy: -37.727 where: short stacking energy: -36.203 Base-Backbone interact. energy: 0.475 local terms energy: -66.726618 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -374.833291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.833291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.833291 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.367 local terms energy: -118.112325 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.359 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -351.238407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.238407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.238407 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.235 local terms energy: -112.364768 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -28.860 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -353.444691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.444691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.444691 (E_RNA) where: Base-Base interactions energy: -238.057 where: short stacking energy: -114.046 Base-Backbone interact. energy: -0.075 local terms energy: -115.312153 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -342.043979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.043979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.043979 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -98.993 Base-Backbone interact. energy: 0.294 local terms energy: -115.300064 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.427 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: 203 Temperature: 1.100000 Total energy: -303.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.196479 (E_RNA) where: Base-Base interactions energy: -202.688 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.445 local terms energy: -100.063393 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -339.277585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.277585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.277585 (E_RNA) where: Base-Base interactions energy: -233.832 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.130 local terms energy: -105.315736 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -284.378356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.378356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.378356 (E_RNA) where: Base-Base interactions energy: -192.303 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.809 local terms energy: -91.266160 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -18.376 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: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -210.982585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.982585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.982585 (E_RNA) where: Base-Base interactions energy: -120.200 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.144 local terms energy: -90.638488 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -159.297617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.297617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.297617 (E_RNA) where: Base-Base interactions energy: -79.278 where: short stacking energy: -38.419 Base-Backbone interact. energy: -1.926 local terms energy: -78.094433 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -109.436723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436723 (E_RNA) where: Base-Base interactions energy: -41.069 where: short stacking energy: -35.398 Base-Backbone interact. energy: -0.146 local terms energy: -68.221873 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -360.231039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.231039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.231039 (E_RNA) where: Base-Base interactions energy: -242.534 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.516 local terms energy: -117.180894 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -362.584902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.584902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.584902 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -100.455 Base-Backbone interact. energy: -0.062 local terms energy: -105.963242 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -25.667 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -341.705667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.705667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.705667 (E_RNA) where: Base-Base interactions energy: -230.633 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.383 local terms energy: -110.690285 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -337.003017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.003017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.003017 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.009 local terms energy: -102.364729 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -325.250562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.250562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.250562 (E_RNA) where: Base-Base interactions energy: -229.879 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.165 local terms energy: -95.205898 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -10.551 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -299.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.854836 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.306 local terms energy: -95.039815 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -19.100 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -271.567204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.567204 (E_RNA) where: Base-Base interactions energy: -191.509 where: short stacking energy: -91.063 Base-Backbone interact. energy: -0.100 local terms energy: -79.958559 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -216.768237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768237 (E_RNA) where: Base-Base interactions energy: -132.558 where: short stacking energy: -59.239 Base-Backbone interact. energy: -0.081 local terms energy: -84.129873 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -116.916179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.916179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.916179 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -41.787 Base-Backbone interact. energy: -0.001 local terms energy: -70.716833 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -1.969 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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -156.722960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.722960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.722960 (E_RNA) where: Base-Base interactions energy: -97.503 where: short stacking energy: -36.518 Base-Backbone interact. energy: -1.149 local terms energy: -58.071008 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: 3.768 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -364.364529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.364529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.364529 (E_RNA) where: Base-Base interactions energy: -247.577 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.509 local terms energy: -116.278429 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -30.355 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: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -366.949577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.949577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.949577 (E_RNA) where: Base-Base interactions energy: -264.409 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.436 local terms energy: -102.105296 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -351.934397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.934397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.934397 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.029 local terms energy: -110.663992 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -340.179584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.179584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179584 (E_RNA) where: Base-Base interactions energy: -229.727 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.013 local terms energy: -110.439604 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -331.278183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.278183 (E_RNA) where: Base-Base interactions energy: -222.625 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.681 local terms energy: -107.971530 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -300.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.603883 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -84.535 Base-Backbone interact. energy: -1.775 local terms energy: -86.654448 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -321.857726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.857726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.857726 (E_RNA) where: Base-Base interactions energy: -221.292 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.127 local terms energy: -100.438612 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -24.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -246.202826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.202826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.202826 (E_RNA) where: Base-Base interactions energy: -151.944 where: short stacking energy: -70.640 Base-Backbone interact. energy: -0.602 local terms energy: -93.657415 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -122.209483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.209483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.209483 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -47.206 Base-Backbone interact. energy: -0.152 local terms energy: -73.428204 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -160.659724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.659724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.659724 (E_RNA) where: Base-Base interactions energy: -92.599 where: short stacking energy: -49.958 Base-Backbone interact. energy: 2.841 local terms energy: -70.900997 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -368.295930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.295930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.295930 (E_RNA) where: Base-Base interactions energy: -254.406 where: short stacking energy: -119.176 Base-Backbone interact. energy: 0.272 local terms energy: -114.161649 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -32.516 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -359.252964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.252964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.252964 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.273 local terms energy: -111.787149 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -342.670697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.670697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.670697 (E_RNA) where: Base-Base interactions energy: -232.728 where: short stacking energy: -100.913 Base-Backbone interact. energy: -1.703 local terms energy: -108.239633 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -338.696135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.696135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696135 (E_RNA) where: Base-Base interactions energy: -223.448 where: short stacking energy: -96.038 Base-Backbone interact. energy: 0.465 local terms energy: -115.713164 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -12.461 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -340.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.792212 (E_RNA) where: Base-Base interactions energy: -228.568 where: short stacking energy: -98.058 Base-Backbone interact. energy: -0.314 local terms energy: -111.910325 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -11.914 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -284.364659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.364659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.364659 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.087 local terms energy: -92.461421 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -16.421 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -300.561376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.561376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.561376 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -89.824 Base-Backbone interact. energy: -0.159 local terms energy: -98.485978 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -229.749989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.749989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.749989 (E_RNA) where: Base-Base interactions energy: -142.841 where: short stacking energy: -61.672 Base-Backbone interact. energy: 1.109 local terms energy: -88.018033 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -152.244900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.244900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.244900 (E_RNA) where: Base-Base interactions energy: -78.213 where: short stacking energy: -46.315 Base-Backbone interact. energy: -0.223 local terms energy: -73.808575 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -5.376 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -110.712629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.712629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.712629 (E_RNA) where: Base-Base interactions energy: -44.136 where: short stacking energy: -42.354 Base-Backbone interact. energy: -1.003 local terms energy: -65.573457 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -364.822924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.822924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.822924 (E_RNA) where: Base-Base interactions energy: -245.139 where: short stacking energy: -116.291 Base-Backbone interact. energy: -2.142 local terms energy: -117.541651 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -365.214189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.214189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.214189 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.178 local terms energy: -111.292693 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -11.411 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -346.891919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891919 (E_RNA) where: Base-Base interactions energy: -236.638 where: short stacking energy: -107.103 Base-Backbone interact. energy: 0.959 local terms energy: -111.213207 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -29.086 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -337.253697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.253697 (E_RNA) where: Base-Base interactions energy: -222.775 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.195 local terms energy: -114.283532 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -340.984607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.984607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984607 (E_RNA) where: Base-Base interactions energy: -229.116 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.283 local terms energy: -111.585524 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -317.589337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.589337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.589337 (E_RNA) where: Base-Base interactions energy: -216.053 where: short stacking energy: -93.539 Base-Backbone interact. energy: -1.239 local terms energy: -100.296848 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -276.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.479890 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -64.366 Base-Backbone interact. energy: -1.746 local terms energy: -98.423813 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -232.457926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.457926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.457926 (E_RNA) where: Base-Base interactions energy: -140.335 where: short stacking energy: -68.998 Base-Backbone interact. energy: -0.594 local terms energy: -91.528572 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -9.026 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -200.623209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.623209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.623209 (E_RNA) where: Base-Base interactions energy: -116.208 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.389 local terms energy: -84.025766 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -12.080 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: 207 Temperature: 1.350000 Total energy: -133.808870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.808870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.808870 (E_RNA) where: Base-Base interactions energy: -56.358 where: short stacking energy: -56.358 Base-Backbone interact. energy: 1.843 local terms energy: -79.293757 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -370.887590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.887590 (E_RNA) where: Base-Base interactions energy: -262.284 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.528 local terms energy: -108.075573 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -354.915476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.915476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.915476 (E_RNA) where: Base-Base interactions energy: -242.492 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.011 local terms energy: -112.412870 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -30.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -334.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.222705 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.374 local terms energy: -99.848395 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -338.498000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.498000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.498000 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -93.943 Base-Backbone interact. energy: 0.863 local terms energy: -120.526784 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -324.205712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.205712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205712 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -106.884 Base-Backbone interact. energy: -0.004 local terms energy: -96.209305 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -326.698873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.698873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.698873 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.203 local terms energy: -99.500920 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -17.870 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -244.226746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.226746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.226746 (E_RNA) where: Base-Base interactions energy: -143.763 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.219 local terms energy: -100.245315 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -18.726 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: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -274.602923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.602923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.602923 (E_RNA) where: Base-Base interactions energy: -181.032 where: short stacking energy: -68.947 Base-Backbone interact. energy: -1.564 local terms energy: -92.007804 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -212.097788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.097788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.097788 (E_RNA) where: Base-Base interactions energy: -126.880 where: short stacking energy: -60.296 Base-Backbone interact. energy: -0.290 local terms energy: -84.928507 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -163.492236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.492236 (E_RNA) where: Base-Base interactions energy: -87.738 where: short stacking energy: -48.048 Base-Backbone interact. energy: -0.337 local terms energy: -75.417207 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -372.675857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.675857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.675857 (E_RNA) where: Base-Base interactions energy: -256.590 where: short stacking energy: -105.286 Base-Backbone interact. energy: -0.085 local terms energy: -116.001321 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -350.451096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.451096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.451096 (E_RNA) where: Base-Base interactions energy: -241.406 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.793 local terms energy: -108.252174 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -343.035986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.035986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.035986 (E_RNA) where: Base-Base interactions energy: -222.266 where: short stacking energy: -97.605 Base-Backbone interact. energy: -0.881 local terms energy: -119.889399 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -28.451 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: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -324.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.624176 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.635 local terms energy: -101.895594 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -327.959323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.959323 (E_RNA) where: Base-Base interactions energy: -216.449 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.186 local terms energy: -111.324055 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.106 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: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -254.950893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.950893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.950893 (E_RNA) where: Base-Base interactions energy: -152.582 where: short stacking energy: -74.981 Base-Backbone interact. energy: -0.069 local terms energy: -102.300360 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -19.872 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -300.295043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.295043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.295043 (E_RNA) where: Base-Base interactions energy: -214.523 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.141 local terms energy: -85.631463 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -230.282194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.282194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.282194 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.344 local terms energy: -83.418797 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -277.703065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.703065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703065 (E_RNA) where: Base-Base interactions energy: -181.082 where: short stacking energy: -87.472 Base-Backbone interact. energy: 0.614 local terms energy: -97.235266 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -19.116 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: 209 Temperature: 1.350000 Total energy: -144.135514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.135514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.135514 (E_RNA) where: Base-Base interactions energy: -82.179 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.182 local terms energy: -61.775334 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -375.583622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.583622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.583622 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.159 local terms energy: -116.431085 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -15.469 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -341.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.034224 (E_RNA) where: Base-Base interactions energy: -225.350 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.043 local terms energy: -115.640667 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -337.732665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.732665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.732665 (E_RNA) where: Base-Base interactions energy: -226.512 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.559 local terms energy: -110.661549 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -21.106 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -337.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.077950 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.268 local terms energy: -106.106521 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.216 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: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -330.934722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.934722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.934722 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.034 local terms energy: -102.612554 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -268.079527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.079527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.079527 (E_RNA) where: Base-Base interactions energy: -171.118 where: short stacking energy: -90.682 Base-Backbone interact. energy: -0.501 local terms energy: -96.460206 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -19.941 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -298.659777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.659777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.659777 (E_RNA) where: Base-Base interactions energy: -200.447 where: short stacking energy: -84.040 Base-Backbone interact. energy: -0.130 local terms energy: -98.083475 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -17.273 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: 210 Temperature: 1.250000 Total energy: -232.833714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.833714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.833714 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -73.231 Base-Backbone interact. energy: 1.175 local terms energy: -90.173873 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -21.329 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: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -247.836336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.836336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.836336 (E_RNA) where: Base-Base interactions energy: -170.048 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.401 local terms energy: -77.387351 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -163.978337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.978337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.978337 (E_RNA) where: Base-Base interactions energy: -96.295 where: short stacking energy: -47.864 Base-Backbone interact. energy: -0.258 local terms energy: -67.425320 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -368.644486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.644486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.644486 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -100.162 Base-Backbone interact. energy: -1.208 local terms energy: -112.718313 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -350.162008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.162008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.162008 (E_RNA) where: Base-Base interactions energy: -234.422 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.479 local terms energy: -115.260432 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -335.506160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506160 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.391 local terms energy: -112.799036 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -334.610358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.610358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.610358 (E_RNA) where: Base-Base interactions energy: -230.169 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.794 local terms energy: -103.647736 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -340.938414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.938414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.938414 (E_RNA) where: Base-Base interactions energy: -230.429 where: short stacking energy: -104.136 Base-Backbone interact. energy: 0.171 local terms energy: -110.679819 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -15.879 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -259.485929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.485929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.485929 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -72.753 Base-Backbone interact. energy: -0.880 local terms energy: -100.053748 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -264.338818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.338818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.338818 (E_RNA) where: Base-Base interactions energy: -162.353 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.594 local terms energy: -101.392249 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -223.700018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.700018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.700018 (E_RNA) where: Base-Base interactions energy: -149.462 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.304 local terms energy: -73.933326 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -252.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.212087 (E_RNA) where: Base-Base interactions energy: -162.535 where: short stacking energy: -78.800 Base-Backbone interact. energy: 0.495 local terms energy: -90.171808 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -23.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -159.503172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.503172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.503172 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -54.231 Base-Backbone interact. energy: 0.847 local terms energy: -58.403634 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -1.077 tors. eta vs tors. theta energy: -8.198 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: 212 Temperature: 0.900000 Total energy: -378.093720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.093720 (E_RNA) where: Base-Base interactions energy: -251.497 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.406 local terms energy: -126.191233 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -35.840 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -373.076290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.076290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076290 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.181 local terms energy: -112.727739 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -26.995 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -356.359156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.359156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.359156 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -114.944 Base-Backbone interact. energy: 0.659 local terms energy: -114.998454 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -342.008996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.008996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.008996 (E_RNA) where: Base-Base interactions energy: -230.266 where: short stacking energy: -107.197 Base-Backbone interact. energy: -0.029 local terms energy: -111.713456 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -329.203773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.203773 (E_RNA) where: Base-Base interactions energy: -222.159 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.088 local terms energy: -106.956810 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -276.699066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.699066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.699066 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -89.805 Base-Backbone interact. energy: 1.067 local terms energy: -99.508929 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -265.223261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.223261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.223261 (E_RNA) where: Base-Base interactions energy: -164.161 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.211 local terms energy: -100.851835 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -20.010 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -202.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.482712 (E_RNA) where: Base-Base interactions energy: -131.435 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.335 local terms energy: -70.712455 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -8.912 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -227.840829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.840829 (E_RNA) where: Base-Base interactions energy: -141.855 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.310 local terms energy: -85.676267 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -110.796122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.796122 (E_RNA) where: Base-Base interactions energy: -45.266 where: short stacking energy: -40.986 Base-Backbone interact. energy: -0.590 local terms energy: -64.939984 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -376.273209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.273209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.273209 (E_RNA) where: Base-Base interactions energy: -258.839 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.181 local terms energy: -117.252713 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -17.095 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -350.126777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.126777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.126777 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.014 local terms energy: -115.496151 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -356.381565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.381565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.381565 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -100.516 Base-Backbone interact. energy: -0.132 local terms energy: -102.653785 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -334.236494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.236494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.236494 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.053 local terms energy: -113.819199 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -316.334139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.334139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.334139 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -95.211 Base-Backbone interact. energy: -0.152 local terms energy: -97.241423 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -267.953678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.953678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.953678 (E_RNA) where: Base-Base interactions energy: -164.847 where: short stacking energy: -87.415 Base-Backbone interact. energy: -0.250 local terms energy: -102.856829 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -22.488 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -255.278131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.278131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.278131 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -84.663 Base-Backbone interact. energy: 0.914 local terms energy: -85.809099 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -240.318965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.318965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.318965 (E_RNA) where: Base-Base interactions energy: -147.884 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.075 local terms energy: -92.359475 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -18.723 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -183.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.045623 (E_RNA) where: Base-Base interactions energy: -101.497 where: short stacking energy: -55.758 Base-Backbone interact. energy: -0.261 local terms energy: -81.287564 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -107.900856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900856 (E_RNA) where: Base-Base interactions energy: -52.256 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.311 local terms energy: -55.333365 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -4.600 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -359.716906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.716906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.716906 (E_RNA) where: Base-Base interactions energy: -238.899 where: short stacking energy: -111.266 Base-Backbone interact. energy: 0.671 local terms energy: -121.488558 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -362.403656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.403656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.403656 (E_RNA) where: Base-Base interactions energy: -243.350 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.256 local terms energy: -118.797899 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.602 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -336.546939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.546939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.546939 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.288 local terms energy: -105.159303 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -363.711876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.711876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.711876 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.299 local terms energy: -102.978505 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -333.703210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.703210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.703210 (E_RNA) where: Base-Base interactions energy: -226.147 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.111 local terms energy: -107.445424 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -267.775965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.775965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.775965 (E_RNA) where: Base-Base interactions energy: -163.811 where: short stacking energy: -76.615 Base-Backbone interact. energy: 0.362 local terms energy: -104.327206 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -18.572 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: 214 Temperature: 1.200000 Total energy: -262.194275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.194275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.194275 (E_RNA) where: Base-Base interactions energy: -167.722 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.039 local terms energy: -94.433460 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -240.371566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.371566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.371566 (E_RNA) where: Base-Base interactions energy: -156.001 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.914 local terms energy: -83.456140 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -16.200 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -118.803164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.803164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.803164 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.140 local terms energy: -80.895768 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -162.176329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.176329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.176329 (E_RNA) where: Base-Base interactions energy: -95.047 where: short stacking energy: -55.319 Base-Backbone interact. energy: -0.160 local terms energy: -66.969175 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -363.868695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.868695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.868695 (E_RNA) where: Base-Base interactions energy: -246.750 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.021 local terms energy: -117.098500 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -32.834 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -352.059225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.059225 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -101.796 Base-Backbone interact. energy: -0.556 local terms energy: -107.503590 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.423 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -358.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.141418 (E_RNA) where: Base-Base interactions energy: -241.092 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.244 local terms energy: -116.805597 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -357.583616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.583616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.583616 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -98.267 Base-Backbone interact. energy: -0.595 local terms energy: -98.618418 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -13.086 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -335.267462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.267462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.267462 (E_RNA) where: Base-Base interactions energy: -224.339 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.552 local terms energy: -110.376187 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -283.704663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.704663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.704663 (E_RNA) where: Base-Base interactions energy: -173.357 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.112 local terms energy: -110.235296 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -18.586 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -260.261409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.261409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.261409 (E_RNA) where: Base-Base interactions energy: -167.045 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.013 local terms energy: -93.202950 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.304 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -249.193047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.193047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.193047 (E_RNA) where: Base-Base interactions energy: -154.503 where: short stacking energy: -73.062 Base-Backbone interact. energy: -0.195 local terms energy: -94.495383 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -154.996880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.996880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.996880 (E_RNA) where: Base-Base interactions energy: -81.297 where: short stacking energy: -42.250 Base-Backbone interact. energy: 0.439 local terms energy: -74.139198 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.837 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -118.501339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.501339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.501339 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -39.599 Base-Backbone interact. energy: -0.111 local terms energy: -78.791253 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -366.403442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.403442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.403442 (E_RNA) where: Base-Base interactions energy: -253.392 where: short stacking energy: -108.225 Base-Backbone interact. energy: 0.094 local terms energy: -113.105182 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.742 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -355.403780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403780 (E_RNA) where: Base-Base interactions energy: -238.771 where: short stacking energy: -115.204 Base-Backbone interact. energy: -2.966 local terms energy: -113.666473 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -367.490840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.490840 (E_RNA) where: Base-Base interactions energy: -253.851 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.490 local terms energy: -113.150024 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -360.417301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.417301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.417301 (E_RNA) where: Base-Base interactions energy: -242.332 where: short stacking energy: -108.625 Base-Backbone interact. energy: 1.074 local terms energy: -119.159188 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -33.135 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -322.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.412317 (E_RNA) where: Base-Base interactions energy: -217.560 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.025 local terms energy: -104.827745 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -282.846940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.846940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.846940 (E_RNA) where: Base-Base interactions energy: -174.940 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.316 local terms energy: -107.590493 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -15.795 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -277.995278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.995278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.995278 (E_RNA) where: Base-Base interactions energy: -175.308 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.406 local terms energy: -102.281649 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -248.236946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.236946 (E_RNA) where: Base-Base interactions energy: -158.286 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.336 local terms energy: -89.614674 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -132.958732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.958732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.958732 (E_RNA) where: Base-Base interactions energy: -60.136 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.277 local terms energy: -72.545275 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -6.299 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -123.948930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.948930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.948930 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.754 local terms energy: -80.088676 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -0.710 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -369.763140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.763140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.763140 (E_RNA) where: Base-Base interactions energy: -256.730 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.164 local terms energy: -112.868945 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -366.239332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239332 (E_RNA) where: Base-Base interactions energy: -252.667 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.239 local terms energy: -113.333771 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -29.177 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: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -341.631018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.631018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.631018 (E_RNA) where: Base-Base interactions energy: -236.552 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.390 local terms energy: -104.688161 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -367.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.535223 (E_RNA) where: Base-Base interactions energy: -248.491 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.869 local terms energy: -118.174429 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -327.370602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.370602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370602 (E_RNA) where: Base-Base interactions energy: -220.766 where: short stacking energy: -98.281 Base-Backbone interact. energy: -0.151 local terms energy: -106.453228 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -26.943 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: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -257.828957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.828957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.828957 (E_RNA) where: Base-Base interactions energy: -172.050 where: short stacking energy: -73.660 Base-Backbone interact. energy: -0.040 local terms energy: -85.739152 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -18.579 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: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -265.042637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.042637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.042637 (E_RNA) where: Base-Base interactions energy: -171.932 where: short stacking energy: -81.863 Base-Backbone interact. energy: 3.097 local terms energy: -96.207764 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -229.897517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.897517 (E_RNA) where: Base-Base interactions energy: -141.255 where: short stacking energy: -66.061 Base-Backbone interact. energy: 0.488 local terms energy: -89.131181 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -11.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -137.639941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639941 (E_RNA) where: Base-Base interactions energy: -58.744 where: short stacking energy: -58.744 Base-Backbone interact. energy: -0.170 local terms energy: -78.726301 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -16.794 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -123.475766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.475766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.475766 (E_RNA) where: Base-Base interactions energy: -55.520 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.969 local terms energy: -66.986589 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -13.039 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -376.021632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.021632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.021632 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.336 local terms energy: -117.612841 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -368.208808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.208808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.208808 (E_RNA) where: Base-Base interactions energy: -261.649 where: short stacking energy: -105.200 Base-Backbone interact. energy: -1.047 local terms energy: -105.512537 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -349.217383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.217383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.217383 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -95.671 Base-Backbone interact. energy: 0.369 local terms energy: -115.367474 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -345.742017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.742017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.742017 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -106.141 Base-Backbone interact. energy: -0.242 local terms energy: -110.859144 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -20.185 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -315.748912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.748912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.748912 (E_RNA) where: Base-Base interactions energy: -211.129 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.387 local terms energy: -104.233123 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.650 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: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -262.525233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.525233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.525233 (E_RNA) where: Base-Base interactions energy: -173.902 where: short stacking energy: -74.788 Base-Backbone interact. energy: 0.983 local terms energy: -89.606188 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -258.772824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.772824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.772824 (E_RNA) where: Base-Base interactions energy: -168.804 where: short stacking energy: -89.676 Base-Backbone interact. energy: -0.053 local terms energy: -89.916241 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -20.851 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -244.000691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.000691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.000691 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.067 local terms energy: -98.351032 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -134.190764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.190764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.190764 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -46.268 Base-Backbone interact. energy: -0.111 local terms energy: -65.236275 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -108.021189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.021189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.021189 (E_RNA) where: Base-Base interactions energy: -42.608 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.389 local terms energy: -65.024056 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -371.327803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.327803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.327803 (E_RNA) where: Base-Base interactions energy: -259.030 where: short stacking energy: -98.686 Base-Backbone interact. energy: 0.173 local terms energy: -112.470241 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -16.183 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -360.582430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.582430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.582430 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -106.083 Base-Backbone interact. energy: 0.646 local terms energy: -107.952832 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -352.667684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.667684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.667684 (E_RNA) where: Base-Base interactions energy: -244.782 where: short stacking energy: -105.227 Base-Backbone interact. energy: 0.395 local terms energy: -108.280831 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -327.248382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.248382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.248382 (E_RNA) where: Base-Base interactions energy: -220.898 where: short stacking energy: -99.569 Base-Backbone interact. energy: 0.905 local terms energy: -107.255550 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -326.905062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.905062 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -98.828 Base-Backbone interact. energy: -0.257 local terms energy: -109.318406 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -278.253924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.253924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.253924 (E_RNA) where: Base-Base interactions energy: -177.957 where: short stacking energy: -74.661 Base-Backbone interact. energy: 0.497 local terms energy: -100.794334 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -18.719 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -261.875577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.875577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875577 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -71.665 Base-Backbone interact. energy: -1.803 local terms energy: -91.656989 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -20.725 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -235.146050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.146050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.146050 (E_RNA) where: Base-Base interactions energy: -140.054 where: short stacking energy: -77.029 Base-Backbone interact. energy: -0.018 local terms energy: -95.074328 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -126.549849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.549849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.549849 (E_RNA) where: Base-Base interactions energy: -51.358 where: short stacking energy: -51.358 Base-Backbone interact. energy: 1.791 local terms energy: -76.983647 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -6.531 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: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -113.705976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.705976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.705976 (E_RNA) where: Base-Base interactions energy: -35.479 where: short stacking energy: -28.772 Base-Backbone interact. energy: 0.180 local terms energy: -78.406864 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -375.600890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.600890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.600890 (E_RNA) where: Base-Base interactions energy: -263.994 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.401 local terms energy: -111.206516 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -366.451033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.451033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.451033 (E_RNA) where: Base-Base interactions energy: -255.982 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.418 local terms energy: -110.051063 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -22.932 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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -358.040476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.040476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.040476 (E_RNA) where: Base-Base interactions energy: -241.174 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.167 local terms energy: -116.699850 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.175 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: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -335.711515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.711515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.711515 (E_RNA) where: Base-Base interactions energy: -220.090 where: short stacking energy: -99.636 Base-Backbone interact. energy: -0.649 local terms energy: -114.973172 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -329.689872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.689872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689872 (E_RNA) where: Base-Base interactions energy: -221.638 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.049 local terms energy: -108.002708 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -319.148620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.148620 (E_RNA) where: Base-Base interactions energy: -212.165 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.162 local terms energy: -106.821661 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.402 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: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -243.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.623113 (E_RNA) where: Base-Base interactions energy: -151.710 where: short stacking energy: -81.148 Base-Backbone interact. energy: -0.920 local terms energy: -90.993599 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -19.416 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: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -249.744267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.744267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.744267 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -65.368 Base-Backbone interact. energy: -0.154 local terms energy: -101.737138 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -125.011465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.011465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.011465 (E_RNA) where: Base-Base interactions energy: -51.672 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.876 local terms energy: -72.463663 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -106.224081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224081 (E_RNA) where: Base-Base interactions energy: -46.990 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.554 local terms energy: -58.680215 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: 1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -374.652913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.652913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.652913 (E_RNA) where: Base-Base interactions energy: -255.478 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.785 local terms energy: -118.389763 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -365.514373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.514373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.514373 (E_RNA) where: Base-Base interactions energy: -251.129 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.665 local terms energy: -113.720428 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -372.542216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.542216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.542216 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -112.201 Base-Backbone interact. energy: 0.975 local terms energy: -115.195901 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -341.401742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.401742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.401742 (E_RNA) where: Base-Base interactions energy: -217.674 where: short stacking energy: -100.237 Base-Backbone interact. energy: -0.216 local terms energy: -123.511805 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.487 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: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -328.003816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003816 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -90.826 Base-Backbone interact. energy: -0.211 local terms energy: -101.232821 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -320.338135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.338135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.338135 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -103.181 Base-Backbone interact. energy: -0.012 local terms energy: -105.738563 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -245.056861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.056861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.056861 (E_RNA) where: Base-Base interactions energy: -143.857 where: short stacking energy: -74.888 Base-Backbone interact. energy: 1.059 local terms energy: -102.258610 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -271.099216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.099216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099216 (E_RNA) where: Base-Base interactions energy: -181.997 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.003 local terms energy: -89.098759 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -180.822101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.822101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.822101 (E_RNA) where: Base-Base interactions energy: -107.710 where: short stacking energy: -49.000 Base-Backbone interact. energy: -0.749 local terms energy: -72.363532 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -3.969 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -113.165976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.165976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.165976 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -21.274 Base-Backbone interact. energy: -0.229 local terms energy: -63.997842 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -371.283987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.283987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283987 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.234 local terms energy: -117.077670 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -31.663 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: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -370.780209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.780209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.780209 (E_RNA) where: Base-Base interactions energy: -253.067 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.284 local terms energy: -117.428665 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -349.298846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.298846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.298846 (E_RNA) where: Base-Base interactions energy: -237.732 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.163 local terms energy: -111.403759 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -347.194677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.194677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.194677 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -105.738 Base-Backbone interact. energy: -0.136 local terms energy: -104.779757 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -321.179023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.179023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.179023 (E_RNA) where: Base-Base interactions energy: -223.865 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.815 local terms energy: -96.499699 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -9.397 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -315.880587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.880587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.880587 (E_RNA) where: Base-Base interactions energy: -210.067 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.403 local terms energy: -105.410050 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -19.927 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -306.178779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.178779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.178779 (E_RNA) where: Base-Base interactions energy: -205.953 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.131 local terms energy: -100.095573 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -240.817242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.817242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.817242 (E_RNA) where: Base-Base interactions energy: -151.165 where: short stacking energy: -79.986 Base-Backbone interact. energy: -0.479 local terms energy: -89.172538 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -13.652 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -172.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.266448 (E_RNA) where: Base-Base interactions energy: -100.717 where: short stacking energy: -64.307 Base-Backbone interact. energy: 1.675 local terms energy: -73.224272 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -110.809438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.809438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.809438 (E_RNA) where: Base-Base interactions energy: -53.680 where: short stacking energy: -26.596 Base-Backbone interact. energy: -0.862 local terms energy: -56.267356 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: 8.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -378.294538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.294538 (E_RNA) where: Base-Base interactions energy: -251.582 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.381 local terms energy: -126.331025 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -363.550978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.550978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.550978 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -112.788 Base-Backbone interact. energy: -1.122 local terms energy: -119.311588 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -358.892638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.892638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.892638 (E_RNA) where: Base-Base interactions energy: -248.755 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.813 local terms energy: -109.325342 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -357.794741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.794741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.794741 (E_RNA) where: Base-Base interactions energy: -253.510 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.890 local terms energy: -103.395409 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -329.201895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.201895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.201895 (E_RNA) where: Base-Base interactions energy: -216.873 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.132 local terms energy: -112.197437 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -299.204124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.204124 (E_RNA) where: Base-Base interactions energy: -202.093 where: short stacking energy: -77.768 Base-Backbone interact. energy: -1.014 local terms energy: -96.097468 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -15.399 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -320.052843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.052843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.052843 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -97.126 Base-Backbone interact. energy: -0.213 local terms energy: -91.756946 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -24.937 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -234.821621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.821621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.821621 (E_RNA) where: Base-Base interactions energy: -151.263 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.382 local terms energy: -83.176886 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -9.092 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -200.275884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.275884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.275884 (E_RNA) where: Base-Base interactions energy: -112.273 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.168 local terms energy: -87.834849 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -108.001577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.001577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.001577 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.966 local terms energy: -68.103185 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -382.221835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.221835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.221835 (E_RNA) where: Base-Base interactions energy: -264.145 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.418 local terms energy: -117.658989 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -351.191557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.191557 (E_RNA) where: Base-Base interactions energy: -238.797 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.786 local terms energy: -111.608402 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -357.550051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.550051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.550051 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.893 local terms energy: -110.574932 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -341.463917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.463917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.463917 (E_RNA) where: Base-Base interactions energy: -238.804 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.126 local terms energy: -102.533150 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -15.962 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -332.552970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.552970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.552970 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.240 local terms energy: -100.084325 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -22.932 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -302.759065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.759065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.759065 (E_RNA) where: Base-Base interactions energy: -200.880 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.303 local terms energy: -101.575983 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -302.548593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.548593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.548593 (E_RNA) where: Base-Base interactions energy: -205.628 where: short stacking energy: -83.429 Base-Backbone interact. energy: 0.451 local terms energy: -97.371870 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -11.127 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: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -232.467794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.467794 (E_RNA) where: Base-Base interactions energy: -142.939 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.382 local terms energy: -89.146873 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -209.610232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.610232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.610232 (E_RNA) where: Base-Base interactions energy: -132.886 where: short stacking energy: -53.939 Base-Backbone interact. energy: -1.079 local terms energy: -75.645777 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -116.439766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.439766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.439766 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -31.608 Base-Backbone interact. energy: -0.104 local terms energy: -84.727697 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -380.891233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.891233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.891233 (E_RNA) where: Base-Base interactions energy: -255.325 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.562 local terms energy: -125.004358 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -33.599 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: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -363.385232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.385232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.385232 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.114 local terms energy: -102.035259 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -336.765693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.765693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.765693 (E_RNA) where: Base-Base interactions energy: -226.708 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.284 local terms energy: -109.773777 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -334.107379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.107379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.107379 (E_RNA) where: Base-Base interactions energy: -221.508 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.069 local terms energy: -112.530956 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -335.300476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.300476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.300476 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -103.823 Base-Backbone interact. energy: -0.011 local terms energy: -99.903503 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -13.929 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -301.931042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.931042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.931042 (E_RNA) where: Base-Base interactions energy: -212.953 where: short stacking energy: -90.795 Base-Backbone interact. energy: -1.018 local terms energy: -87.959912 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -301.633234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.633234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.633234 (E_RNA) where: Base-Base interactions energy: -199.868 where: short stacking energy: -80.049 Base-Backbone interact. energy: -0.229 local terms energy: -101.536947 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -217.304942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.304942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.304942 (E_RNA) where: Base-Base interactions energy: -135.384 where: short stacking energy: -57.895 Base-Backbone interact. energy: -0.588 local terms energy: -81.333544 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -246.885291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.885291 (E_RNA) where: Base-Base interactions energy: -166.320 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.188 local terms energy: -80.376932 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -18.748 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: 225 Temperature: 1.350000 Total energy: -102.837129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.837129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.837129 (E_RNA) where: Base-Base interactions energy: -33.552 where: short stacking energy: -28.378 Base-Backbone interact. energy: -0.194 local terms energy: -69.090550 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -374.772031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772031 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.104 local terms energy: -110.853240 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -369.844674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.844674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.844674 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.991 local terms energy: -120.698672 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -335.378730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.378730 (E_RNA) where: Base-Base interactions energy: -229.580 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.024 local terms energy: -105.774135 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -333.776425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776425 (E_RNA) where: Base-Base interactions energy: -229.646 where: short stacking energy: -101.103 Base-Backbone interact. energy: -0.733 local terms energy: -103.397740 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -321.350461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.350461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.350461 (E_RNA) where: Base-Base interactions energy: -215.148 where: short stacking energy: -95.356 Base-Backbone interact. energy: -0.221 local terms energy: -105.981323 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.136 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -326.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.562361 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.261 local terms energy: -113.189687 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -25.213 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -216.798265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.798265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.798265 (E_RNA) where: Base-Base interactions energy: -125.756 where: short stacking energy: -53.029 Base-Backbone interact. energy: 0.302 local terms energy: -91.343484 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -251.317899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.317899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.317899 (E_RNA) where: Base-Base interactions energy: -171.602 where: short stacking energy: -78.563 Base-Backbone interact. energy: -0.302 local terms energy: -79.413426 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -13.486 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: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -228.676436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.676436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.676436 (E_RNA) where: Base-Base interactions energy: -147.674 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.690 local terms energy: -80.313312 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -17.287 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -119.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.376494 (E_RNA) where: Base-Base interactions energy: -48.040 where: short stacking energy: -43.470 Base-Backbone interact. energy: -0.281 local terms energy: -71.056080 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -387.381087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381087 (E_RNA) where: Base-Base interactions energy: -266.784 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.625 local terms energy: -119.971643 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.169 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: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -370.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.138625 (E_RNA) where: Base-Base interactions energy: -251.915 where: short stacking energy: -108.400 Base-Backbone interact. energy: -1.102 local terms energy: -117.121936 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -342.657292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.657292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.657292 (E_RNA) where: Base-Base interactions energy: -236.245 where: short stacking energy: -104.486 Base-Backbone interact. energy: -0.216 local terms energy: -106.196034 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -332.182048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.182048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.182048 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -101.711 Base-Backbone interact. energy: -0.038 local terms energy: -101.983666 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -19.962 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -337.934629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.934629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.934629 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -105.609 Base-Backbone interact. energy: -2.197 local terms energy: -110.072592 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -310.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.499297 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -83.521 Base-Backbone interact. energy: -1.061 local terms energy: -98.731459 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -204.664778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.664778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.664778 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -61.660 Base-Backbone interact. energy: -1.957 local terms energy: -87.845959 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.477 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -291.657078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.657078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.657078 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -83.415 Base-Backbone interact. energy: -0.289 local terms energy: -94.933847 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -233.989842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.989842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989842 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.385 local terms energy: -86.574203 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.837 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -110.103198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.103198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.103198 (E_RNA) where: Base-Base interactions energy: -41.134 where: short stacking energy: -38.344 Base-Backbone interact. energy: -0.912 local terms energy: -68.057553 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -372.552515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.552515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.552515 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.215 local terms energy: -116.783985 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -371.156734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.156734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.156734 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.120 local terms energy: -111.305841 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -17.791 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -345.954848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.954848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.954848 (E_RNA) where: Base-Base interactions energy: -233.478 where: short stacking energy: -102.517 Base-Backbone interact. energy: -0.053 local terms energy: -112.423169 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -340.361545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.361545 (E_RNA) where: Base-Base interactions energy: -231.437 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.198 local terms energy: -108.726828 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -318.431883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.431883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.431883 (E_RNA) where: Base-Base interactions energy: -210.678 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.151 local terms energy: -107.603489 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -14.521 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: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -327.659680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.659680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.659680 (E_RNA) where: Base-Base interactions energy: -220.816 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.054 local terms energy: -106.789583 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -25.825 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -295.648871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.648871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.648871 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -90.423 Base-Backbone interact. energy: -0.200 local terms energy: -96.031660 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -199.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.915856 (E_RNA) where: Base-Base interactions energy: -120.550 where: short stacking energy: -68.709 Base-Backbone interact. energy: 2.342 local terms energy: -81.707550 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -16.869 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: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -217.990744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.990744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.990744 (E_RNA) where: Base-Base interactions energy: -134.632 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.205 local terms energy: -83.153693 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -17.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -122.426083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.426083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.426083 (E_RNA) where: Base-Base interactions energy: -62.770 where: short stacking energy: -36.404 Base-Backbone interact. energy: 1.176 local terms energy: -60.831878 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -374.425553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425553 (E_RNA) where: Base-Base interactions energy: -257.976 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.086 local terms energy: -116.364124 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -347.799568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.799568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.799568 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.097 local terms energy: -107.827657 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -358.117679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.117679 (E_RNA) where: Base-Base interactions energy: -247.323 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.887 local terms energy: -109.907588 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -23.524 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -330.817495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.817495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.817495 (E_RNA) where: Base-Base interactions energy: -222.339 where: short stacking energy: -103.873 Base-Backbone interact. energy: -0.004 local terms energy: -108.474602 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -311.382814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.382814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.382814 (E_RNA) where: Base-Base interactions energy: -211.279 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.360 local terms energy: -99.743081 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -329.787532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.787532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.787532 (E_RNA) where: Base-Base interactions energy: -214.397 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.503 local terms energy: -114.887814 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -31.796 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: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -303.568257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.568257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.568257 (E_RNA) where: Base-Base interactions energy: -200.151 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.368 local terms energy: -103.049694 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -227.714199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.714199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.714199 (E_RNA) where: Base-Base interactions energy: -148.601 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.314 local terms energy: -78.798565 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -193.431500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.431500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.431500 (E_RNA) where: Base-Base interactions energy: -111.705 where: short stacking energy: -59.158 Base-Backbone interact. energy: -0.153 local terms energy: -81.572844 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -11.053 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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -121.935303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.935303 (E_RNA) where: Base-Base interactions energy: -60.794 where: short stacking energy: -37.666 Base-Backbone interact. energy: -0.372 local terms energy: -60.769862 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: 2.793 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: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -372.551319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551319 (E_RNA) where: Base-Base interactions energy: -247.117 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.145 local terms energy: -125.289262 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -339.388145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.388145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.388145 (E_RNA) where: Base-Base interactions energy: -227.058 where: short stacking energy: -101.696 Base-Backbone interact. energy: -0.163 local terms energy: -112.166624 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -357.616932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616932 (E_RNA) where: Base-Base interactions energy: -248.876 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.326 local terms energy: -108.415465 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.814 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -344.225602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.225602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225602 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.017 local terms energy: -113.438900 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -332.231807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.231807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.231807 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -93.619 Base-Backbone interact. energy: -0.114 local terms energy: -101.296694 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -307.432688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.432688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.432688 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.107 local terms energy: -85.136434 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -25.287 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -317.691361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.691361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.691361 (E_RNA) where: Base-Base interactions energy: -216.528 where: short stacking energy: -94.514 Base-Backbone interact. energy: -0.807 local terms energy: -100.356056 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -267.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.225891 (E_RNA) where: Base-Base interactions energy: -172.523 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.660 local terms energy: -94.043011 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -15.505 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -162.716952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.716952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.716952 (E_RNA) where: Base-Base interactions energy: -85.225 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.166 local terms energy: -77.325971 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -5.274 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: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -127.209991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.209991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.209991 (E_RNA) where: Base-Base interactions energy: -48.331 where: short stacking energy: -40.337 Base-Backbone interact. energy: -0.068 local terms energy: -78.811018 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -387.513993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.513993 (E_RNA) where: Base-Base interactions energy: -258.022 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.019 local terms energy: -129.473036 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -369.231899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.231899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231899 (E_RNA) where: Base-Base interactions energy: -262.483 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.181 local terms energy: -106.568705 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -10.603 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -339.521656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.521656 (E_RNA) where: Base-Base interactions energy: -224.797 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.422 local terms energy: -114.302144 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -348.972679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.972679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972679 (E_RNA) where: Base-Base interactions energy: -242.751 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.547 local terms energy: -105.674338 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -331.504423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.504423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.504423 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -107.261 Base-Backbone interact. energy: 0.560 local terms energy: -105.363046 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -314.253089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.253089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.253089 (E_RNA) where: Base-Base interactions energy: -219.536 where: short stacking energy: -102.979 Base-Backbone interact. energy: -0.704 local terms energy: -94.012919 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -22.048 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -303.189356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.189356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.189356 (E_RNA) where: Base-Base interactions energy: -215.680 where: short stacking energy: -98.424 Base-Backbone interact. energy: -0.101 local terms energy: -87.408342 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -21.138 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -219.313332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.313332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.313332 (E_RNA) where: Base-Base interactions energy: -134.827 where: short stacking energy: -64.785 Base-Backbone interact. energy: 0.377 local terms energy: -84.862799 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -220.983785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.983785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.983785 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -63.896 Base-Backbone interact. energy: 1.347 local terms energy: -89.656470 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -129.350264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.350264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.350264 (E_RNA) where: Base-Base interactions energy: -50.352 where: short stacking energy: -50.352 Base-Backbone interact. energy: -0.345 local terms energy: -78.653697 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -10.136 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: 232 Temperature: 0.900000 Total energy: -380.924228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.924228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.924228 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -111.842 Base-Backbone interact. energy: -0.216 local terms energy: -121.498261 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -371.962707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.962707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.962707 (E_RNA) where: Base-Base interactions energy: -259.854 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.214 local terms energy: -111.894467 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -353.375116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375116 (E_RNA) where: Base-Base interactions energy: -234.418 where: short stacking energy: -106.734 Base-Backbone interact. energy: -0.517 local terms energy: -118.440248 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -331.300367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.300367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.300367 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.962 local terms energy: -113.744545 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -327.284861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.284861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.284861 (E_RNA) where: Base-Base interactions energy: -223.602 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.106 local terms energy: -103.577093 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -310.894343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.894343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.894343 (E_RNA) where: Base-Base interactions energy: -213.942 where: short stacking energy: -83.313 Base-Backbone interact. energy: -0.177 local terms energy: -96.775179 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -301.627850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.627850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.627850 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.159 local terms energy: -88.211549 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.829 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: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -204.775814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.775814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.775814 (E_RNA) where: Base-Base interactions energy: -115.054 where: short stacking energy: -60.408 Base-Backbone interact. energy: -1.243 local terms energy: -88.478473 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -10.771 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: 232 Temperature: 1.300000 Total energy: -228.493750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.493750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.493750 (E_RNA) where: Base-Base interactions energy: -137.833 where: short stacking energy: -67.066 Base-Backbone interact. energy: 0.175 local terms energy: -90.834991 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -115.487619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.487619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.487619 (E_RNA) where: Base-Base interactions energy: -43.504 where: short stacking energy: -34.341 Base-Backbone interact. energy: 1.480 local terms energy: -73.463987 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -382.962714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.962714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.962714 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.682 local terms energy: -129.518750 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -34.822 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -365.086563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.086563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.086563 (E_RNA) where: Base-Base interactions energy: -263.734 where: short stacking energy: -98.209 Base-Backbone interact. energy: -0.257 local terms energy: -101.095812 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -349.931504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.931504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.931504 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -106.983 Base-Backbone interact. energy: -0.164 local terms energy: -112.614136 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -334.567429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.567429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.567429 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.538 local terms energy: -109.248487 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -323.914885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.914885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.914885 (E_RNA) where: Base-Base interactions energy: -217.473 where: short stacking energy: -95.445 Base-Backbone interact. energy: 0.138 local terms energy: -106.579710 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -323.632430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.632430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.632430 (E_RNA) where: Base-Base interactions energy: -221.957 where: short stacking energy: -101.897 Base-Backbone interact. energy: 2.983 local terms energy: -104.658441 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -308.456716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.456716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.456716 (E_RNA) where: Base-Base interactions energy: -210.379 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.243 local terms energy: -97.834980 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -234.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.240265 (E_RNA) where: Base-Base interactions energy: -141.844 where: short stacking energy: -75.144 Base-Backbone interact. energy: 1.202 local terms energy: -93.598518 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -18.104 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: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -194.848874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.848874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.848874 (E_RNA) where: Base-Base interactions energy: -124.617 where: short stacking energy: -63.877 Base-Backbone interact. energy: 0.045 local terms energy: -70.276922 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -118.340349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.340349 (E_RNA) where: Base-Base interactions energy: -38.460 where: short stacking energy: -37.593 Base-Backbone interact. energy: -0.011 local terms energy: -79.869021 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -3.206 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -370.032304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032304 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.722 local terms energy: -117.033126 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -24.817 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -348.072497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.072497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.072497 (E_RNA) where: Base-Base interactions energy: -232.375 where: short stacking energy: -94.737 Base-Backbone interact. energy: 0.312 local terms energy: -116.010087 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -29.387 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -341.624639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.624639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624639 (E_RNA) where: Base-Base interactions energy: -222.178 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.429 local terms energy: -119.018114 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -349.502676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.502676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.502676 (E_RNA) where: Base-Base interactions energy: -227.930 where: short stacking energy: -104.279 Base-Backbone interact. energy: 0.310 local terms energy: -121.883244 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -313.783438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.783438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783438 (E_RNA) where: Base-Base interactions energy: -212.520 where: short stacking energy: -97.559 Base-Backbone interact. energy: -0.121 local terms energy: -101.142384 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -315.543423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.543423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.543423 (E_RNA) where: Base-Base interactions energy: -212.606 where: short stacking energy: -83.351 Base-Backbone interact. energy: -1.013 local terms energy: -101.924593 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -247.454722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.454722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.454722 (E_RNA) where: Base-Base interactions energy: -156.117 where: short stacking energy: -79.259 Base-Backbone interact. energy: 1.653 local terms energy: -92.990759 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -304.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.900081 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.075 local terms energy: -93.966811 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -208.857700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.857700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.857700 (E_RNA) where: Base-Base interactions energy: -128.593 where: short stacking energy: -57.326 Base-Backbone interact. energy: 1.414 local terms energy: -81.678979 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -110.640396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.640396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.640396 (E_RNA) where: Base-Base interactions energy: -37.249 where: short stacking energy: -30.635 Base-Backbone interact. energy: -0.493 local terms energy: -72.898524 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -375.743144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.743144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743144 (E_RNA) where: Base-Base interactions energy: -259.811 where: short stacking energy: -94.695 Base-Backbone interact. energy: -1.009 local terms energy: -114.923788 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -356.409616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.409616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.409616 (E_RNA) where: Base-Base interactions energy: -243.730 where: short stacking energy: -97.085 Base-Backbone interact. energy: 0.068 local terms energy: -112.746819 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -26.232 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -336.572259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.572259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.572259 (E_RNA) where: Base-Base interactions energy: -222.988 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.417 local terms energy: -113.167533 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -339.169694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169694 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.629 local terms energy: -118.619544 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -319.633938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.633938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.633938 (E_RNA) where: Base-Base interactions energy: -216.539 where: short stacking energy: -99.056 Base-Backbone interact. energy: 3.448 local terms energy: -106.542865 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -320.951242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.951242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.951242 (E_RNA) where: Base-Base interactions energy: -210.248 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.558 local terms energy: -110.145625 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -254.404525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.404525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.404525 (E_RNA) where: Base-Base interactions energy: -153.956 where: short stacking energy: -82.022 Base-Backbone interact. energy: 0.136 local terms energy: -100.584461 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -298.412294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.412294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.412294 (E_RNA) where: Base-Base interactions energy: -204.534 where: short stacking energy: -92.055 Base-Backbone interact. energy: 0.615 local terms energy: -94.493448 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -183.877158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.877158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.877158 (E_RNA) where: Base-Base interactions energy: -104.392 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.599 local terms energy: -78.886632 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -6.349 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -112.257054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.257054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.257054 (E_RNA) where: Base-Base interactions energy: -40.572 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.135 local terms energy: -71.550177 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -366.086239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.086239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.086239 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.325 local terms energy: -107.533191 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -25.855 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: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -367.662527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.662527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.662527 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.758 local terms energy: -124.333486 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -354.090855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.090855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090855 (E_RNA) where: Base-Base interactions energy: -238.672 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.379 local terms energy: -115.039828 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -330.535660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.535660 (E_RNA) where: Base-Base interactions energy: -224.696 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.356 local terms energy: -105.483941 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -25.035 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: 236 Temperature: 1.100000 Total energy: -319.344339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.344339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.344339 (E_RNA) where: Base-Base interactions energy: -214.951 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.172 local terms energy: -104.222275 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -317.478099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.478099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.478099 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -103.229 Base-Backbone interact. energy: -0.003 local terms energy: -104.460979 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.087 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: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -302.317521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.317521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.317521 (E_RNA) where: Base-Base interactions energy: -209.205 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.639 local terms energy: -92.474144 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -16.192 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -228.914956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.914956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.914956 (E_RNA) where: Base-Base interactions energy: -134.681 where: short stacking energy: -70.699 Base-Backbone interact. energy: -1.010 local terms energy: -93.223850 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -187.411807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.411807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.411807 (E_RNA) where: Base-Base interactions energy: -108.924 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.188 local terms energy: -78.299909 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -6.718 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -111.839302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.839302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.839302 (E_RNA) where: Base-Base interactions energy: -43.191 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.397 local terms energy: -68.251600 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -7.429 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -373.817369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.817369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.817369 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.735 local terms energy: -117.649233 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -354.075423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.075423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.075423 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.310 local terms energy: -114.806400 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -356.364452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.364452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.364452 (E_RNA) where: Base-Base interactions energy: -247.683 where: short stacking energy: -115.026 Base-Backbone interact. energy: -0.352 local terms energy: -108.328882 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -329.332356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.332356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.332356 (E_RNA) where: Base-Base interactions energy: -225.242 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.187 local terms energy: -103.903743 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -338.908631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.908631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.908631 (E_RNA) where: Base-Base interactions energy: -226.611 where: short stacking energy: -114.576 Base-Backbone interact. energy: 0.082 local terms energy: -112.379334 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -316.170834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.170834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.170834 (E_RNA) where: Base-Base interactions energy: -206.886 where: short stacking energy: -95.229 Base-Backbone interact. energy: -1.822 local terms energy: -107.463403 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -28.368 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -293.003540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.003540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003540 (E_RNA) where: Base-Base interactions energy: -199.371 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.275 local terms energy: -93.357916 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -18.640 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: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -229.927779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927779 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.301 local terms energy: -84.464053 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -11.876 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -183.240480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.240480 (E_RNA) where: Base-Base interactions energy: -103.092 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.082 local terms energy: -80.067010 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -9.195 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -116.151393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.151393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.151393 (E_RNA) where: Base-Base interactions energy: -40.722 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.086 local terms energy: -75.342607 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -374.319422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.319422 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.580 local terms energy: -114.689869 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -16.540 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -348.899378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.899378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.899378 (E_RNA) where: Base-Base interactions energy: -234.905 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.048 local terms energy: -113.945810 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -28.667 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: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -360.109831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.109831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.109831 (E_RNA) where: Base-Base interactions energy: -243.996 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.321 local terms energy: -116.434095 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -321.113881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.113881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.113881 (E_RNA) where: Base-Base interactions energy: -220.421 where: short stacking energy: -87.197 Base-Backbone interact. energy: 0.294 local terms energy: -100.986661 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -20.768 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: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -321.552400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.552400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.552400 (E_RNA) where: Base-Base interactions energy: -219.399 where: short stacking energy: -92.506 Base-Backbone interact. energy: -0.275 local terms energy: -101.878570 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -327.576401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.576401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.576401 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.014 local terms energy: -102.139596 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -16.480 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -309.901620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.901620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.901620 (E_RNA) where: Base-Base interactions energy: -208.660 where: short stacking energy: -85.947 Base-Backbone interact. energy: -0.219 local terms energy: -101.022230 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -19.414 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -214.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.302382 (E_RNA) where: Base-Base interactions energy: -128.346 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.173 local terms energy: -85.783760 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -10.484 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: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -191.162556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.162556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162556 (E_RNA) where: Base-Base interactions energy: -116.091 where: short stacking energy: -66.048 Base-Backbone interact. energy: -0.189 local terms energy: -74.882749 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -12.087 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -109.987211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.987211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.987211 (E_RNA) where: Base-Base interactions energy: -50.100 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.265 local terms energy: -59.622071 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -368.419466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.419466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.419466 (E_RNA) where: Base-Base interactions energy: -259.969 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.533 local terms energy: -107.918095 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -366.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.096646 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -118.022 Base-Backbone interact. energy: -0.087 local terms energy: -116.475078 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -360.500720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.500720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.500720 (E_RNA) where: Base-Base interactions energy: -243.118 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.095 local terms energy: -117.287580 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -341.145956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145956 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.820 local terms energy: -114.018836 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -303.801749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.801749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.801749 (E_RNA) where: Base-Base interactions energy: -202.344 where: short stacking energy: -94.057 Base-Backbone interact. energy: 1.590 local terms energy: -103.047553 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -291.522918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.522918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.522918 (E_RNA) where: Base-Base interactions energy: -203.892 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.481 local terms energy: -87.150338 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -306.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.387921 (E_RNA) where: Base-Base interactions energy: -204.655 where: short stacking energy: -89.078 Base-Backbone interact. energy: -0.087 local terms energy: -101.645387 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -203.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.400408 (E_RNA) where: Base-Base interactions energy: -134.513 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.652 local terms energy: -68.235704 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -15.856 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: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -213.078466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.078466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.078466 (E_RNA) where: Base-Base interactions energy: -131.872 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.807 local terms energy: -80.400338 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -10.865 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: 239 Temperature: 1.350000 Total energy: -112.444357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.444357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.444357 (E_RNA) where: Base-Base interactions energy: -50.513 where: short stacking energy: -36.107 Base-Backbone interact. energy: -0.101 local terms energy: -61.830349 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -372.784730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.784730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.784730 (E_RNA) where: Base-Base interactions energy: -265.848 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.542 local terms energy: -106.394177 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.991 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: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -369.983454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.983454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.983454 (E_RNA) where: Base-Base interactions energy: -245.574 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.136 local terms energy: -124.273328 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -343.446610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.446610 (E_RNA) where: Base-Base interactions energy: -234.978 where: short stacking energy: -103.028 Base-Backbone interact. energy: -0.059 local terms energy: -108.410036 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -336.410122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.410122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.410122 (E_RNA) where: Base-Base interactions energy: -226.581 where: short stacking energy: -104.091 Base-Backbone interact. energy: 1.119 local terms energy: -110.948627 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.194 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: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -315.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.727925 (E_RNA) where: Base-Base interactions energy: -211.211 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.267 local terms energy: -104.250541 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -288.831174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.831174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.831174 (E_RNA) where: Base-Base interactions energy: -181.922 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.301 local terms energy: -106.607992 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -17.463 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -234.043286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.043286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.043286 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.270 local terms energy: -84.016445 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -16.385 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: 240 Temperature: 1.250000 Total energy: -298.838898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.838898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.838898 (E_RNA) where: Base-Base interactions energy: -204.798 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.060 local terms energy: -93.981242 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -18.532 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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -213.807689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.807689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.807689 (E_RNA) where: Base-Base interactions energy: -126.500 where: short stacking energy: -68.271 Base-Backbone interact. energy: -0.822 local terms energy: -86.485659 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -10.506 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: 240 Temperature: 1.350000 Total energy: -120.396405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.396405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.396405 (E_RNA) where: Base-Base interactions energy: -44.796 where: short stacking energy: -44.796 Base-Backbone interact. energy: 0.173 local terms energy: -75.773370 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -368.838341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.838341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.838341 (E_RNA) where: Base-Base interactions energy: -255.655 where: short stacking energy: -98.744 Base-Backbone interact. energy: -0.358 local terms energy: -112.825110 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -360.679682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.679682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.679682 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -113.915 Base-Backbone interact. energy: -0.542 local terms energy: -116.365520 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -348.050156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.050156 (E_RNA) where: Base-Base interactions energy: -233.415 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.197 local terms energy: -114.438400 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -335.677663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.677663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.677663 (E_RNA) where: Base-Base interactions energy: -226.815 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.126 local terms energy: -108.736568 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -345.717401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717401 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.218 local terms energy: -112.200045 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -16.083 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -304.772549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.772549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.772549 (E_RNA) where: Base-Base interactions energy: -199.573 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.020 local terms energy: -105.180067 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -234.799602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.799602 (E_RNA) where: Base-Base interactions energy: -148.383 where: short stacking energy: -71.448 Base-Backbone interact. energy: -0.523 local terms energy: -85.893964 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -310.267959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.267959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.267959 (E_RNA) where: Base-Base interactions energy: -204.773 where: short stacking energy: -97.366 Base-Backbone interact. energy: 0.605 local terms energy: -106.099632 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -213.611771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611771 (E_RNA) where: Base-Base interactions energy: -131.007 where: short stacking energy: -69.516 Base-Backbone interact. energy: 0.382 local terms energy: -82.986611 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -11.472 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -121.891331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891331 (E_RNA) where: Base-Base interactions energy: -62.975 where: short stacking energy: -42.380 Base-Backbone interact. energy: 4.676 local terms energy: -63.592113 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: 4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -375.452983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.452983 (E_RNA) where: Base-Base interactions energy: -252.713 where: short stacking energy: -106.040 Base-Backbone interact. energy: -1.993 local terms energy: -120.746683 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -17.099 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -368.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.054067 (E_RNA) where: Base-Base interactions energy: -246.618 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.085 local terms energy: -121.350792 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -32.417 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -343.606027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.606027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.606027 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.079 local terms energy: -107.547232 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -335.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.156829 (E_RNA) where: Base-Base interactions energy: -225.261 where: short stacking energy: -106.280 Base-Backbone interact. energy: 0.777 local terms energy: -110.673427 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.004 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: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -330.409147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.409147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.409147 (E_RNA) where: Base-Base interactions energy: -224.210 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.689 local terms energy: -105.509956 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -27.414 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: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -313.284269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.284269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.284269 (E_RNA) where: Base-Base interactions energy: -215.320 where: short stacking energy: -94.687 Base-Backbone interact. energy: 0.454 local terms energy: -98.418293 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -296.663105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.663105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.663105 (E_RNA) where: Base-Base interactions energy: -204.511 where: short stacking energy: -90.479 Base-Backbone interact. energy: -0.352 local terms energy: -91.799612 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -221.646737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.646737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646737 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -69.123 Base-Backbone interact. energy: 0.989 local terms energy: -65.554687 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -213.607572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.607572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.607572 (E_RNA) where: Base-Base interactions energy: -130.947 where: short stacking energy: -63.193 Base-Backbone interact. energy: 0.043 local terms energy: -82.703104 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -126.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.737768 (E_RNA) where: Base-Base interactions energy: -52.227 where: short stacking energy: -41.365 Base-Backbone interact. energy: -0.521 local terms energy: -73.990143 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -6.135 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -372.810848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.810848 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.571 local terms energy: -107.682932 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -14.644 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -361.556240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.556240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.556240 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -120.546 Base-Backbone interact. energy: 1.656 local terms energy: -113.250632 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -349.205574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.205574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205574 (E_RNA) where: Base-Base interactions energy: -230.410 where: short stacking energy: -99.469 Base-Backbone interact. energy: -0.061 local terms energy: -118.734731 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -33.805 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: 243 Temperature: 1.050000 Total energy: -331.760514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760514 (E_RNA) where: Base-Base interactions energy: -228.443 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.034 local terms energy: -103.283021 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.707 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: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -313.644824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.644824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.644824 (E_RNA) where: Base-Base interactions energy: -205.715 where: short stacking energy: -91.810 Base-Backbone interact. energy: -0.158 local terms energy: -107.771679 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -324.013563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.013563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.013563 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -94.702 Base-Backbone interact. energy: -0.951 local terms energy: -112.574712 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -312.072632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.072632 (E_RNA) where: Base-Base interactions energy: -209.577 where: short stacking energy: -89.514 Base-Backbone interact. energy: -2.115 local terms energy: -100.381032 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -16.157 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -223.462162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.462162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.462162 (E_RNA) where: Base-Base interactions energy: -137.038 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.747 local terms energy: -85.677068 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -186.712338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.712338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.712338 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.370 local terms energy: -79.587480 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -10.537 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -128.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.851775 (E_RNA) where: Base-Base interactions energy: -46.473 where: short stacking energy: -45.881 Base-Backbone interact. energy: -0.371 local terms energy: -82.007849 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -364.027204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027204 (E_RNA) where: Base-Base interactions energy: -257.929 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.139 local terms energy: -105.959955 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.211 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: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -361.755759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.755759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755759 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.598 local terms energy: -121.799230 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -32.471 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -345.735388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735388 (E_RNA) where: Base-Base interactions energy: -235.254 where: short stacking energy: -106.893 Base-Backbone interact. energy: 0.085 local terms energy: -110.566464 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -335.623568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.623568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.623568 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -95.294 Base-Backbone interact. energy: 2.105 local terms energy: -119.734328 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -18.083 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -327.829005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.829005 (E_RNA) where: Base-Base interactions energy: -223.486 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.140 local terms energy: -104.203716 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -30.058 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -325.717934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.717934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.717934 (E_RNA) where: Base-Base interactions energy: -232.961 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.342 local terms energy: -92.414580 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -227.331214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.331214 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.871 local terms energy: -86.779777 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -295.234979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.234979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.234979 (E_RNA) where: Base-Base interactions energy: -190.570 where: short stacking energy: -83.393 Base-Backbone interact. energy: -0.342 local terms energy: -104.323081 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.296 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -196.489780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.489780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.489780 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -58.527 Base-Backbone interact. energy: 0.530 local terms energy: -72.670230 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -8.391 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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -167.895264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.895264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.895264 (E_RNA) where: Base-Base interactions energy: -102.340 where: short stacking energy: -62.718 Base-Backbone interact. energy: -0.074 local terms energy: -65.482128 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -369.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469158 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -97.318 Base-Backbone interact. energy: -0.170 local terms energy: -107.560218 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.864 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: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -357.703919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703919 (E_RNA) where: Base-Base interactions energy: -239.153 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.047 local terms energy: -118.503939 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -36.596 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -347.191659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.191659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.191659 (E_RNA) where: Base-Base interactions energy: -226.955 where: short stacking energy: -103.921 Base-Backbone interact. energy: -2.329 local terms energy: -117.907918 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.646 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -332.942715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942715 (E_RNA) where: Base-Base interactions energy: -233.224 where: short stacking energy: -105.319 Base-Backbone interact. energy: -0.010 local terms energy: -99.708484 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -340.917294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917294 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -98.980 Base-Backbone interact. energy: 0.522 local terms energy: -111.393876 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -329.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.064890 (E_RNA) where: Base-Base interactions energy: -223.783 where: short stacking energy: -91.160 Base-Backbone interact. energy: -1.047 local terms energy: -104.235588 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -246.296961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.296961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.296961 (E_RNA) where: Base-Base interactions energy: -161.026 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.426 local terms energy: -84.844734 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -13.338 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -292.452400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.452400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.452400 (E_RNA) where: Base-Base interactions energy: -203.726 where: short stacking energy: -87.774 Base-Backbone interact. energy: -2.493 local terms energy: -86.233639 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -22.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -187.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.466779 (E_RNA) where: Base-Base interactions energy: -107.005 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.511 local terms energy: -79.951088 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -140.120384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.120384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.120384 (E_RNA) where: Base-Base interactions energy: -81.008 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.371 local terms energy: -58.741357 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -363.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.370405 (E_RNA) where: Base-Base interactions energy: -246.712 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.101 local terms energy: -116.557306 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -368.720883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.720883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.720883 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -97.659 Base-Backbone interact. energy: 1.596 local terms energy: -110.817366 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -332.189483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.189483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.189483 (E_RNA) where: Base-Base interactions energy: -222.834 where: short stacking energy: -97.039 Base-Backbone interact. energy: -0.191 local terms energy: -109.164557 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -331.489832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.489832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.489832 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.302 local terms energy: -110.137847 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -12.777 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: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -349.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.244129 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -109.059 Base-Backbone interact. energy: 0.513 local terms energy: -113.113910 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -318.382341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.382341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.382341 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -94.448 Base-Backbone interact. energy: -0.125 local terms energy: -101.805013 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -292.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.420847 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.494 local terms energy: -85.223834 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -14.229 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -217.006912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.006912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.006912 (E_RNA) where: Base-Base interactions energy: -135.809 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.072 local terms energy: -81.125812 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -5.495 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -159.603441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.603441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.603441 (E_RNA) where: Base-Base interactions energy: -78.233 where: short stacking energy: -41.646 Base-Backbone interact. energy: -0.466 local terms energy: -80.905189 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -2.597 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -104.730729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730729 (E_RNA) where: Base-Base interactions energy: -32.575 where: short stacking energy: -28.365 Base-Backbone interact. energy: -0.372 local terms energy: -71.784456 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -5.223 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -383.720084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720084 (E_RNA) where: Base-Base interactions energy: -257.614 where: short stacking energy: -125.019 Base-Backbone interact. energy: -2.627 local terms energy: -123.478992 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.760 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -368.228278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.228278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.228278 (E_RNA) where: Base-Base interactions energy: -251.344 where: short stacking energy: -98.440 Base-Backbone interact. energy: -0.918 local terms energy: -115.966659 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -26.443 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -334.470851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.470851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.470851 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -90.120 Base-Backbone interact. energy: -1.563 local terms energy: -110.119904 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -16.211 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -341.291475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.291475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291475 (E_RNA) where: Base-Base interactions energy: -232.209 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.247 local terms energy: -108.835655 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -324.215279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.215279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.215279 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.008 local terms energy: -102.943705 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -315.650099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.650099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.650099 (E_RNA) where: Base-Base interactions energy: -217.196 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.321 local terms energy: -98.133255 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -301.149156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.149156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149156 (E_RNA) where: Base-Base interactions energy: -210.226 where: short stacking energy: -99.781 Base-Backbone interact. energy: 0.109 local terms energy: -91.031823 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -194.623740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.623740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.623740 (E_RNA) where: Base-Base interactions energy: -106.721 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.188 local terms energy: -87.714272 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -212.941894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.941894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.941894 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -54.970 Base-Backbone interact. energy: -0.321 local terms energy: -89.977220 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -9.652 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -119.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.741173 (E_RNA) where: Base-Base interactions energy: -48.127 where: short stacking energy: -48.034 Base-Backbone interact. energy: 1.480 local terms energy: -73.094094 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -0.376 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -369.644477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.644477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.644477 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -97.095 Base-Backbone interact. energy: -0.523 local terms energy: -114.455952 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -356.756945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.756945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756945 (E_RNA) where: Base-Base interactions energy: -237.255 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.853 local terms energy: -118.649281 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -342.665698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.665698 (E_RNA) where: Base-Base interactions energy: -230.064 where: short stacking energy: -99.347 Base-Backbone interact. energy: 0.658 local terms energy: -113.260297 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.021 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -343.080340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.080340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.080340 (E_RNA) where: Base-Base interactions energy: -230.341 where: short stacking energy: -103.717 Base-Backbone interact. energy: -0.412 local terms energy: -112.328007 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -327.097651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.097651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.097651 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -100.656 Base-Backbone interact. energy: -0.638 local terms energy: -102.053092 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.269 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -322.352957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.352957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.352957 (E_RNA) where: Base-Base interactions energy: -214.453 where: short stacking energy: -98.694 Base-Backbone interact. energy: -0.022 local terms energy: -107.877580 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -13.188 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: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -277.036059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.036059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.036059 (E_RNA) where: Base-Base interactions energy: -184.356 where: short stacking energy: -74.649 Base-Backbone interact. energy: -0.149 local terms energy: -92.531709 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -21.033 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -217.393834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.393834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.393834 (E_RNA) where: Base-Base interactions energy: -134.564 where: short stacking energy: -61.960 Base-Backbone interact. energy: 0.439 local terms energy: -83.268632 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -215.853696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.853696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.853696 (E_RNA) where: Base-Base interactions energy: -133.965 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.722 local terms energy: -81.166566 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -128.484828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.484828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.484828 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -44.922 Base-Backbone interact. energy: -0.066 local terms energy: -63.836953 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -375.010443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.010443 (E_RNA) where: Base-Base interactions energy: -256.125 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.833 local terms energy: -118.053292 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -356.353574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353574 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -114.929 Base-Backbone interact. energy: 0.567 local terms energy: -114.204938 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -355.128886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.128886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.128886 (E_RNA) where: Base-Base interactions energy: -245.964 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.219 local terms energy: -108.946190 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -33.759 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -331.730963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.730963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730963 (E_RNA) where: Base-Base interactions energy: -227.713 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.144 local terms energy: -103.873841 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -334.811492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.811492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.811492 (E_RNA) where: Base-Base interactions energy: -224.466 where: short stacking energy: -102.389 Base-Backbone interact. energy: 0.955 local terms energy: -111.300148 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -13.355 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: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -330.518672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.518672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.518672 (E_RNA) where: Base-Base interactions energy: -216.522 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.754 local terms energy: -113.242307 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -16.092 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -303.723471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.723471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.723471 (E_RNA) where: Base-Base interactions energy: -206.389 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.704 local terms energy: -96.629773 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -225.173059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.173059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173059 (E_RNA) where: Base-Base interactions energy: -137.842 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.747 local terms energy: -86.583383 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -213.876465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876465 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -51.227 Base-Backbone interact. energy: -1.708 local terms energy: -75.795154 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -142.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.247392 (E_RNA) where: Base-Base interactions energy: -56.834 where: short stacking energy: -44.933 Base-Backbone interact. energy: -0.321 local terms energy: -85.092414 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -9.131 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: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -369.993014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.993014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.993014 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -106.538 Base-Backbone interact. energy: -0.151 local terms energy: -111.312466 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -352.603969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.603969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.603969 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.242 local terms energy: -119.680575 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.429 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -357.075591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.075591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.075591 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -110.159 Base-Backbone interact. energy: -1.501 local terms energy: -118.767905 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -325.925983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.925983 (E_RNA) where: Base-Base interactions energy: -218.488 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.200 local terms energy: -107.238494 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -22.362 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -319.281806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.281806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.281806 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.254 local terms energy: -104.458317 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -317.469786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.469786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.469786 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -93.887 Base-Backbone interact. energy: -1.481 local terms energy: -100.037271 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -319.966190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.966190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.966190 (E_RNA) where: Base-Base interactions energy: -218.600 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.161 local terms energy: -101.205607 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -12.011 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -237.025746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.025746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.025746 (E_RNA) where: Base-Base interactions energy: -137.161 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.421 local terms energy: -99.443378 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -211.872800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.872800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.872800 (E_RNA) where: Base-Base interactions energy: -126.766 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.434 local terms energy: -84.672137 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -122.115282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.115282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.115282 (E_RNA) where: Base-Base interactions energy: -50.320 where: short stacking energy: -48.609 Base-Backbone interact. energy: -0.841 local terms energy: -70.953927 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -370.265451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.265451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.265451 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.085 local terms energy: -106.435596 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.712 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -364.231865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.231865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.231865 (E_RNA) where: Base-Base interactions energy: -246.832 where: short stacking energy: -113.254 Base-Backbone interact. energy: -2.193 local terms energy: -115.206853 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -352.969185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.969185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.969185 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -114.882 Base-Backbone interact. energy: -0.220 local terms energy: -119.476139 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -329.005476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005476 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -107.811 Base-Backbone interact. energy: -1.420 local terms energy: -102.708701 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -23.116 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -323.285949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.285949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.285949 (E_RNA) where: Base-Base interactions energy: -217.271 where: short stacking energy: -100.734 Base-Backbone interact. energy: -0.413 local terms energy: -105.601644 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -318.813521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.813521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813521 (E_RNA) where: Base-Base interactions energy: -202.116 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.120 local terms energy: -116.577083 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -308.879870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.879870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.879870 (E_RNA) where: Base-Base interactions energy: -212.313 where: short stacking energy: -74.456 Base-Backbone interact. energy: -1.409 local terms energy: -95.158225 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -227.443288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.443288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.443288 (E_RNA) where: Base-Base interactions energy: -137.703 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.296 local terms energy: -89.444368 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -9.646 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -200.235567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.235567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.235567 (E_RNA) where: Base-Base interactions energy: -98.192 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.119 local terms energy: -101.924620 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.849991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.849991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.849991 (E_RNA) where: Base-Base interactions energy: -41.742 where: short stacking energy: -42.142 Base-Backbone interact. energy: 1.588 local terms energy: -69.695818 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -3.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -373.886010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.886010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.886010 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.082 local terms energy: -112.217079 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.919 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -362.432326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432326 (E_RNA) where: Base-Base interactions energy: -249.803 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.269 local terms energy: -112.359769 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.598 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -342.296104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.296104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.296104 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.774 local terms energy: -113.642010 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -24.879 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: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -343.499613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.499613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.499613 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -99.053 Base-Backbone interact. energy: -1.016 local terms energy: -109.433401 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -29.131 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: 252 Temperature: 1.100000 Total energy: -312.980425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.980425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.980425 (E_RNA) where: Base-Base interactions energy: -205.106 where: short stacking energy: -102.818 Base-Backbone interact. energy: -0.442 local terms energy: -107.432912 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -316.217381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.217381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.217381 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.009 local terms energy: -102.481426 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -315.381530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.381530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381530 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -101.894 Base-Backbone interact. energy: 0.870 local terms energy: -97.572615 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -11.256 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -237.079318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079318 (E_RNA) where: Base-Base interactions energy: -159.189 where: short stacking energy: -76.917 Base-Backbone interact. energy: -0.157 local terms energy: -77.733712 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -198.186611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.186611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.186611 (E_RNA) where: Base-Base interactions energy: -115.806 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.611 local terms energy: -81.770241 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -117.431708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.431708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.431708 (E_RNA) where: Base-Base interactions energy: -47.598 where: short stacking energy: -45.998 Base-Backbone interact. energy: -0.073 local terms energy: -69.760892 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -375.528652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.528652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528652 (E_RNA) where: Base-Base interactions energy: -266.641 where: short stacking energy: -98.250 Base-Backbone interact. energy: -0.290 local terms energy: -108.597105 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -362.290519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290519 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -115.953 Base-Backbone interact. energy: 0.138 local terms energy: -112.249162 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -342.420145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.420145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.420145 (E_RNA) where: Base-Base interactions energy: -224.955 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.310 local terms energy: -117.154724 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -319.129764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.129764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.129764 (E_RNA) where: Base-Base interactions energy: -224.113 where: short stacking energy: -100.620 Base-Backbone interact. energy: -0.073 local terms energy: -94.943384 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -24.799 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: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -341.838074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.838074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838074 (E_RNA) where: Base-Base interactions energy: -225.471 where: short stacking energy: -105.483 Base-Backbone interact. energy: -1.046 local terms energy: -115.321399 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -325.222577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.222577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.222577 (E_RNA) where: Base-Base interactions energy: -223.512 where: short stacking energy: -96.956 Base-Backbone interact. energy: -0.910 local terms energy: -100.800275 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -16.068 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -304.404887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.404887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.404887 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.507 local terms energy: -97.142088 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -200.389863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.389863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.389863 (E_RNA) where: Base-Base interactions energy: -110.010 where: short stacking energy: -56.929 Base-Backbone interact. energy: 0.428 local terms energy: -90.808148 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -225.423727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.423727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.423727 (E_RNA) where: Base-Base interactions energy: -139.957 where: short stacking energy: -67.120 Base-Backbone interact. energy: -0.196 local terms energy: -85.270727 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -11.582 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: 253 Temperature: 1.350000 Total energy: -108.106727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.106727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.106727 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.311 local terms energy: -57.837867 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -378.571651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.571651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.571651 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.627 local terms energy: -110.838501 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.928 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -363.661021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661021 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.013 local terms energy: -118.115011 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -343.457108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.457108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.457108 (E_RNA) where: Base-Base interactions energy: -235.094 where: short stacking energy: -107.490 Base-Backbone interact. energy: -0.544 local terms energy: -107.818433 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -327.979976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.979976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.979976 (E_RNA) where: Base-Base interactions energy: -224.297 where: short stacking energy: -94.687 Base-Backbone interact. energy: -1.167 local terms energy: -102.514988 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -329.617500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.617500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.617500 (E_RNA) where: Base-Base interactions energy: -230.532 where: short stacking energy: -95.504 Base-Backbone interact. energy: -0.252 local terms energy: -98.833163 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -327.531194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.531194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531194 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.193 local terms energy: -106.529249 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -310.494677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.494677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.494677 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -92.039 Base-Backbone interact. energy: -0.795 local terms energy: -98.509327 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -26.881 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -214.896363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.896363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.896363 (E_RNA) where: Base-Base interactions energy: -131.451 where: short stacking energy: -70.811 Base-Backbone interact. energy: 0.437 local terms energy: -83.882390 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -230.169559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.169559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.169559 (E_RNA) where: Base-Base interactions energy: -142.925 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.339 local terms energy: -86.905284 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -133.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.378668 (E_RNA) where: Base-Base interactions energy: -69.288 where: short stacking energy: -51.073 Base-Backbone interact. energy: 0.146 local terms energy: -64.237327 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -8.460 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -366.264989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.264989 (E_RNA) where: Base-Base interactions energy: -257.500 where: short stacking energy: -102.629 Base-Backbone interact. energy: -1.136 local terms energy: -107.629058 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -24.280 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: 255 Temperature: 0.950000 Total energy: -366.534700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.534700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.534700 (E_RNA) where: Base-Base interactions energy: -243.865 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.372 local terms energy: -122.297541 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -32.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -336.024098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.024098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.024098 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -104.098 Base-Backbone interact. energy: 1.794 local terms energy: -110.075652 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -347.443864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.443864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.443864 (E_RNA) where: Base-Base interactions energy: -234.389 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.104 local terms energy: -112.950621 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -12.969 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -319.777707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.777707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.777707 (E_RNA) where: Base-Base interactions energy: -215.012 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.024 local terms energy: -104.742449 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -326.609683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.609683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.609683 (E_RNA) where: Base-Base interactions energy: -224.565 where: short stacking energy: -105.598 Base-Backbone interact. energy: 0.089 local terms energy: -102.132895 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -294.201306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201306 (E_RNA) where: Base-Base interactions energy: -207.715 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.182 local terms energy: -86.303905 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -228.805642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.805642 (E_RNA) where: Base-Base interactions energy: -137.038 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.249 local terms energy: -91.518179 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -200.938139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.938139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.938139 (E_RNA) where: Base-Base interactions energy: -123.276 where: short stacking energy: -58.321 Base-Backbone interact. energy: -0.155 local terms energy: -77.506930 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -11.770 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -109.145860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.145860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.145860 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -34.584 Base-Backbone interact. energy: 1.492 local terms energy: -67.875377 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -5.742 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -380.682776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.682776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.682776 (E_RNA) where: Base-Base interactions energy: -265.103 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.486 local terms energy: -115.094282 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -356.970380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.970380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.970380 (E_RNA) where: Base-Base interactions energy: -239.537 where: short stacking energy: -102.587 Base-Backbone interact. energy: 0.047 local terms energy: -117.479698 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -30.631 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -347.823181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.823181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.823181 (E_RNA) where: Base-Base interactions energy: -233.270 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.587 local terms energy: -113.965839 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -19.872 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -327.833550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.833550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.833550 (E_RNA) where: Base-Base interactions energy: -220.761 where: short stacking energy: -94.547 Base-Backbone interact. energy: -0.058 local terms energy: -107.013908 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -335.339027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.339027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.339027 (E_RNA) where: Base-Base interactions energy: -224.773 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.200 local terms energy: -110.366222 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -31.709 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -338.145137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.145137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.145137 (E_RNA) where: Base-Base interactions energy: -224.016 where: short stacking energy: -97.793 Base-Backbone interact. energy: -0.296 local terms energy: -113.833259 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -314.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.728725 (E_RNA) where: Base-Base interactions energy: -213.972 where: short stacking energy: -92.467 Base-Backbone interact. energy: -0.136 local terms energy: -100.621144 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -207.684844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.684844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684844 (E_RNA) where: Base-Base interactions energy: -124.141 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.953 local terms energy: -82.590634 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -10.753 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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -189.405440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.405440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.405440 (E_RNA) where: Base-Base interactions energy: -103.273 where: short stacking energy: -54.352 Base-Backbone interact. energy: 2.604 local terms energy: -88.736519 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -112.426537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.426537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.426537 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -26.700 Base-Backbone interact. energy: -0.188 local terms energy: -76.235315 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -378.700519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.700519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.700519 (E_RNA) where: Base-Base interactions energy: -260.530 where: short stacking energy: -113.706 Base-Backbone interact. energy: -0.335 local terms energy: -117.836231 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.347 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -348.702983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.702983 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -100.535 Base-Backbone interact. energy: -0.711 local terms energy: -116.600908 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -347.586261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.586261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.586261 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -99.585 Base-Backbone interact. energy: -0.257 local terms energy: -111.656985 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -338.580126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.580126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.580126 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.013 local terms energy: -107.199132 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -335.559091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.559091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.559091 (E_RNA) where: Base-Base interactions energy: -234.637 where: short stacking energy: -103.443 Base-Backbone interact. energy: -1.254 local terms energy: -99.667553 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -281.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.254270 (E_RNA) where: Base-Base interactions energy: -194.537 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.747 local terms energy: -85.969963 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -20.926 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -306.978890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.978890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.978890 (E_RNA) where: Base-Base interactions energy: -218.620 where: short stacking energy: -89.657 Base-Backbone interact. energy: -0.096 local terms energy: -88.263720 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -223.176316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.176316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.176316 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.648 local terms energy: -78.644016 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -174.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.970932 (E_RNA) where: Base-Base interactions energy: -105.208 where: short stacking energy: -51.678 Base-Backbone interact. energy: 0.825 local terms energy: -70.588392 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -111.028395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.028395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.028395 (E_RNA) where: Base-Base interactions energy: -41.204 where: short stacking energy: -39.960 Base-Backbone interact. energy: 0.029 local terms energy: -69.853437 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -381.031108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031108 (E_RNA) where: Base-Base interactions energy: -260.348 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.511 local terms energy: -120.171475 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -28.100 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -353.672982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.672982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.672982 (E_RNA) where: Base-Base interactions energy: -237.330 where: short stacking energy: -104.501 Base-Backbone interact. energy: -1.229 local terms energy: -115.113986 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -362.603370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.603370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.603370 (E_RNA) where: Base-Base interactions energy: -250.883 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.154 local terms energy: -111.566406 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -339.259997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.259997 (E_RNA) where: Base-Base interactions energy: -225.711 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.034 local terms energy: -113.515235 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -344.579027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.579027 (E_RNA) where: Base-Base interactions energy: -235.460 where: short stacking energy: -107.600 Base-Backbone interact. energy: -1.280 local terms energy: -107.839374 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -26.719 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: 258 Temperature: 1.150000 Total energy: -280.131182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.131182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131182 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -80.335 Base-Backbone interact. energy: -0.856 local terms energy: -86.625754 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -303.464202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.464202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.464202 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -88.169 Base-Backbone interact. energy: -0.043 local terms energy: -99.342225 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -16.691 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -218.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.516186 (E_RNA) where: Base-Base interactions energy: -129.142 where: short stacking energy: -60.338 Base-Backbone interact. energy: -0.113 local terms energy: -89.260309 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -195.365183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.365183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.365183 (E_RNA) where: Base-Base interactions energy: -121.035 where: short stacking energy: -58.294 Base-Backbone interact. energy: -0.104 local terms energy: -74.225415 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -2.359 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -129.592623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.592623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.592623 (E_RNA) where: Base-Base interactions energy: -50.837 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.215 local terms energy: -78.540748 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -380.988623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.988623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988623 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.336 local terms energy: -115.358534 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -32.658 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: 259 Temperature: 0.950000 Total energy: -371.413154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.413154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.413154 (E_RNA) where: Base-Base interactions energy: -249.315 where: short stacking energy: -117.719 Base-Backbone interact. energy: -0.620 local terms energy: -121.478315 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -35.035 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -346.750578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.750578 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.103 local terms energy: -116.742254 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -31.268 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -342.908211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.908211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.908211 (E_RNA) where: Base-Base interactions energy: -239.550 where: short stacking energy: -114.304 Base-Backbone interact. energy: -0.784 local terms energy: -102.573866 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -325.379997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.379997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.379997 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -96.469 Base-Backbone interact. energy: 0.017 local terms energy: -108.549658 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -295.534375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.534375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.534375 (E_RNA) where: Base-Base interactions energy: -199.155 where: short stacking energy: -81.355 Base-Backbone interact. energy: -0.247 local terms energy: -96.132836 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -17.723 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -286.429180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.429180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429180 (E_RNA) where: Base-Base interactions energy: -188.942 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.110 local terms energy: -97.376935 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -26.790 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -226.124418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.124418 (E_RNA) where: Base-Base interactions energy: -147.546 where: short stacking energy: -76.729 Base-Backbone interact. energy: -0.464 local terms energy: -78.114866 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -183.139704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.139704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.139704 (E_RNA) where: Base-Base interactions energy: -108.049 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.405 local terms energy: -74.685237 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -114.336855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.336855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.336855 (E_RNA) where: Base-Base interactions energy: -53.267 where: short stacking energy: -32.645 Base-Backbone interact. energy: 0.138 local terms energy: -61.207923 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: 3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -389.659551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.659551 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -119.727 Base-Backbone interact. energy: -0.621 local terms energy: -119.765186 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -34.381 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -353.885858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885858 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -116.197 Base-Backbone interact. energy: 0.067 local terms energy: -118.434791 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.590 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -351.955608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.955608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.955608 (E_RNA) where: Base-Base interactions energy: -232.097 where: short stacking energy: -107.732 Base-Backbone interact. energy: -0.355 local terms energy: -119.503960 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -339.882752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.882752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.882752 (E_RNA) where: Base-Base interactions energy: -226.313 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.821 local terms energy: -112.748991 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.355 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: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -324.650699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.650699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.650699 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -93.968 Base-Backbone interact. energy: -0.162 local terms energy: -108.708289 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -15.548 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -294.284673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.284673 (E_RNA) where: Base-Base interactions energy: -207.647 where: short stacking energy: -82.615 Base-Backbone interact. energy: -2.413 local terms energy: -84.224334 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -3.657 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: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -227.635789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.635789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.635789 (E_RNA) where: Base-Base interactions energy: -143.320 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.030 local terms energy: -84.285071 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -249.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.879767 (E_RNA) where: Base-Base interactions energy: -165.494 where: short stacking energy: -74.176 Base-Backbone interact. energy: -0.395 local terms energy: -83.990926 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -14.890 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -188.720092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.720092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.720092 (E_RNA) where: Base-Base interactions energy: -110.936 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.146 local terms energy: -77.638574 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -114.789000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.789000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.789000 (E_RNA) where: Base-Base interactions energy: -39.340 where: short stacking energy: -27.521 Base-Backbone interact. energy: 0.590 local terms energy: -76.038978 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -381.657879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.657879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.657879 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.175 local terms energy: -116.290914 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -354.939270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.939270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.939270 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.102 local terms energy: -118.852315 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -31.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -353.952431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.952431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.952431 (E_RNA) where: Base-Base interactions energy: -232.845 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.040 local terms energy: -121.067872 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -331.856713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.856713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.856713 (E_RNA) where: Base-Base interactions energy: -222.543 where: short stacking energy: -103.295 Base-Backbone interact. energy: -0.207 local terms energy: -109.107352 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -29.049 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -342.354039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.354039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354039 (E_RNA) where: Base-Base interactions energy: -242.336 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.768 local terms energy: -99.250070 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -25.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -307.032186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.032186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.032186 (E_RNA) where: Base-Base interactions energy: -215.253 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.329 local terms energy: -91.450516 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -242.313789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.313789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.313789 (E_RNA) where: Base-Base interactions energy: -145.086 where: short stacking energy: -80.129 Base-Backbone interact. energy: 1.101 local terms energy: -98.329067 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -11.105 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -260.882116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.882116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.882116 (E_RNA) where: Base-Base interactions energy: -177.543 where: short stacking energy: -71.333 Base-Backbone interact. energy: 0.712 local terms energy: -84.051002 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -207.327451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.327451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.327451 (E_RNA) where: Base-Base interactions energy: -117.306 where: short stacking energy: -55.909 Base-Backbone interact. energy: -0.173 local terms energy: -89.848013 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -13.792 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -118.525587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.525587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.525587 (E_RNA) where: Base-Base interactions energy: -50.529 where: short stacking energy: -35.237 Base-Backbone interact. energy: 4.310 local terms energy: -72.306511 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -0.996 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: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -390.977539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.977539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.977539 (E_RNA) where: Base-Base interactions energy: -272.679 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.270 local terms energy: -118.029023 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -25.795 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -351.684106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684106 (E_RNA) where: Base-Base interactions energy: -227.875 where: short stacking energy: -102.924 Base-Backbone interact. energy: -2.589 local terms energy: -121.219934 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -330.402369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.402369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.402369 (E_RNA) where: Base-Base interactions energy: -224.166 where: short stacking energy: -93.161 Base-Backbone interact. energy: -0.267 local terms energy: -105.970122 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -18.425 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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -345.553326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.553326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.553326 (E_RNA) where: Base-Base interactions energy: -236.481 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.020 local terms energy: -109.051814 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -347.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.886336 (E_RNA) where: Base-Base interactions energy: -236.384 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.651 local terms energy: -110.850796 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -329.529497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.529497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.529497 (E_RNA) where: Base-Base interactions energy: -226.884 where: short stacking energy: -101.292 Base-Backbone interact. energy: 0.253 local terms energy: -102.898164 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -27.715 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -268.401814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.401814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.401814 (E_RNA) where: Base-Base interactions energy: -172.682 where: short stacking energy: -79.269 Base-Backbone interact. energy: -2.738 local terms energy: -92.982030 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -239.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.004598 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -82.770 Base-Backbone interact. energy: 1.156 local terms energy: -93.509105 where: bonds (distance) C4'-P energy: -5.898 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -189.076303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.076303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.076303 (E_RNA) where: Base-Base interactions energy: -101.799 where: short stacking energy: -59.433 Base-Backbone interact. energy: 0.328 local terms energy: -87.606065 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -135.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.051643 (E_RNA) where: Base-Base interactions energy: -64.534 where: short stacking energy: -39.293 Base-Backbone interact. energy: -0.127 local terms energy: -70.390746 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -5.272 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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -378.372459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.372459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.372459 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.580 local terms energy: -112.767828 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.674 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -342.256301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256301 (E_RNA) where: Base-Base interactions energy: -231.624 where: short stacking energy: -103.885 Base-Backbone interact. energy: -0.157 local terms energy: -110.475176 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.717 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: 263 Temperature: 1.000000 Total energy: -339.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824701 (E_RNA) where: Base-Base interactions energy: -230.298 where: short stacking energy: -112.209 Base-Backbone interact. energy: -0.227 local terms energy: -109.300320 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -344.301668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.301668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.301668 (E_RNA) where: Base-Base interactions energy: -227.360 where: short stacking energy: -102.632 Base-Backbone interact. energy: 0.028 local terms energy: -116.969295 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -344.565716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.565716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.565716 (E_RNA) where: Base-Base interactions energy: -246.763 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.392 local terms energy: -97.410815 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -30.241 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -317.499244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.499244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499244 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -90.347 Base-Backbone interact. energy: -0.162 local terms energy: -96.320136 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -263.864648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.864648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.864648 (E_RNA) where: Base-Base interactions energy: -169.432 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.114 local terms energy: -94.318839 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -11.312 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -218.435545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.435545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.435545 (E_RNA) where: Base-Base interactions energy: -136.236 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.398 local terms energy: -81.801248 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -215.771810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.771810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.771810 (E_RNA) where: Base-Base interactions energy: -137.957 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.243 local terms energy: -77.571605 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -15.386 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -107.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532293 (E_RNA) where: Base-Base interactions energy: -38.360 where: short stacking energy: -32.636 Base-Backbone interact. energy: -0.986 local terms energy: -68.186155 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -390.789814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.789814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.789814 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -107.803 Base-Backbone interact. energy: 0.303 local terms energy: -120.860514 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -334.755668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.755668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.755668 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -90.111 Base-Backbone interact. energy: -0.817 local terms energy: -111.331383 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -22.542 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -338.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.667097 (E_RNA) where: Base-Base interactions energy: -223.547 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.334 local terms energy: -114.786155 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -335.323095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.323095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323095 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.232 local terms energy: -115.776978 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -318.647170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.647170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.647170 (E_RNA) where: Base-Base interactions energy: -219.705 where: short stacking energy: -96.897 Base-Backbone interact. energy: -1.084 local terms energy: -97.858320 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -336.822448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.822448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822448 (E_RNA) where: Base-Base interactions energy: -228.018 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.076 local terms energy: -108.728357 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -238.694267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.694267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.694267 (E_RNA) where: Base-Base interactions energy: -153.114 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.453 local terms energy: -85.126761 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -8.922 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -298.967028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.967028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.967028 (E_RNA) where: Base-Base interactions energy: -206.262 where: short stacking energy: -85.823 Base-Backbone interact. energy: -0.227 local terms energy: -92.478091 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -201.233193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.233193 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.238 local terms energy: -73.840398 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -122.462726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.462726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.462726 (E_RNA) where: Base-Base interactions energy: -50.720 where: short stacking energy: -27.060 Base-Backbone interact. energy: -0.191 local terms energy: -71.551293 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -1.427 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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -388.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376157 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.522 local terms energy: -115.292658 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -357.011963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011963 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -113.310 Base-Backbone interact. energy: 0.283 local terms energy: -117.683043 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -340.793742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.793742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.793742 (E_RNA) where: Base-Base interactions energy: -236.812 where: short stacking energy: -106.120 Base-Backbone interact. energy: 0.292 local terms energy: -104.273126 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -344.090903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.090903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.090903 (E_RNA) where: Base-Base interactions energy: -228.660 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.029 local terms energy: -115.401687 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -310.037132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.037132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.037132 (E_RNA) where: Base-Base interactions energy: -216.640 where: short stacking energy: -94.787 Base-Backbone interact. energy: 0.361 local terms energy: -93.758436 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -270.991526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.991526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.991526 (E_RNA) where: Base-Base interactions energy: -170.864 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.018 local terms energy: -100.110194 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -326.237273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.237273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.237273 (E_RNA) where: Base-Base interactions energy: -220.322 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.091 local terms energy: -105.824268 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -26.507 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -291.799194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.799194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.799194 (E_RNA) where: Base-Base interactions energy: -194.037 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.049 local terms energy: -97.713590 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -192.421485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421485 (E_RNA) where: Base-Base interactions energy: -110.103 where: short stacking energy: -63.994 Base-Backbone interact. energy: -0.182 local terms energy: -82.137062 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -123.546272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.546272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.546272 (E_RNA) where: Base-Base interactions energy: -58.138 where: short stacking energy: -41.475 Base-Backbone interact. energy: 4.218 local terms energy: -69.626162 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -389.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.434783 (E_RNA) where: Base-Base interactions energy: -272.192 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.264 local terms energy: -116.979060 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.418 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -359.841860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.841860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.841860 (E_RNA) where: Base-Base interactions energy: -239.679 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.112 local terms energy: -120.051516 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -365.746861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.746861 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.338 local terms energy: -120.796405 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -330.077977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.077977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.077977 (E_RNA) where: Base-Base interactions energy: -223.572 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.632 local terms energy: -105.873857 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -270.921506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.921506 (E_RNA) where: Base-Base interactions energy: -177.673 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.309 local terms energy: -92.939854 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -18.693 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -317.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.201389 (E_RNA) where: Base-Base interactions energy: -213.241 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.144 local terms energy: -103.816100 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.268 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -320.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.048907 (E_RNA) where: Base-Base interactions energy: -217.909 where: short stacking energy: -93.677 Base-Backbone interact. energy: -1.022 local terms energy: -101.118443 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -312.160499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.160499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.160499 (E_RNA) where: Base-Base interactions energy: -207.230 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.131 local terms energy: -104.799460 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -214.613923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.613923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613923 (E_RNA) where: Base-Base interactions energy: -125.140 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.405 local terms energy: -89.068884 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -110.219892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.219892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.219892 (E_RNA) where: Base-Base interactions energy: -30.390 where: short stacking energy: -29.461 Base-Backbone interact. energy: -0.371 local terms energy: -79.458792 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -390.042583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.042583 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.415 local terms energy: -118.084665 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.440 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -360.700241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.700241 (E_RNA) where: Base-Base interactions energy: -241.903 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.744 local terms energy: -118.053222 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -337.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.931171 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.013 local terms energy: -110.735106 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -327.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.029739 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.019 local terms energy: -107.606258 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -22.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -274.641595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.641595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.641595 (E_RNA) where: Base-Base interactions energy: -168.692 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.053 local terms energy: -105.897039 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -316.872914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.872914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.872914 (E_RNA) where: Base-Base interactions energy: -221.929 where: short stacking energy: -103.640 Base-Backbone interact. energy: 0.619 local terms energy: -95.562663 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -298.971737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.971737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.971737 (E_RNA) where: Base-Base interactions energy: -206.755 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.053 local terms energy: -92.163630 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -264.095056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095056 (E_RNA) where: Base-Base interactions energy: -174.118 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.551 local terms energy: -89.426593 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -10.493 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -202.084479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.084479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.084479 (E_RNA) where: Base-Base interactions energy: -111.953 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.909 local terms energy: -89.223284 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -116.431839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.431839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.431839 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.294 local terms energy: -63.526411 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -364.268567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.268567 (E_RNA) where: Base-Base interactions energy: -243.825 where: short stacking energy: -111.993 Base-Backbone interact. energy: 0.487 local terms energy: -120.931277 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -32.022 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -371.408778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.408778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.408778 (E_RNA) where: Base-Base interactions energy: -255.381 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.122 local terms energy: -115.906117 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -25.086 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: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -348.562392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.562392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.562392 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.144 local terms energy: -113.731321 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.791 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -345.418527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.418527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.418527 (E_RNA) where: Base-Base interactions energy: -237.338 where: short stacking energy: -108.611 Base-Backbone interact. energy: -0.314 local terms energy: -107.766966 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -333.290055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.290055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.290055 (E_RNA) where: Base-Base interactions energy: -219.581 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.308 local terms energy: -113.401791 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -277.161971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.161971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.161971 (E_RNA) where: Base-Base interactions energy: -185.236 where: short stacking energy: -95.771 Base-Backbone interact. energy: -0.129 local terms energy: -91.797147 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -25.739 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -316.634071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.634071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634071 (E_RNA) where: Base-Base interactions energy: -223.023 where: short stacking energy: -104.953 Base-Backbone interact. energy: -0.242 local terms energy: -93.368811 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -234.168794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.168794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.168794 (E_RNA) where: Base-Base interactions energy: -154.025 where: short stacking energy: -62.272 Base-Backbone interact. energy: 0.371 local terms energy: -80.515275 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -199.911828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.911828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.911828 (E_RNA) where: Base-Base interactions energy: -105.669 where: short stacking energy: -62.099 Base-Backbone interact. energy: -0.517 local terms energy: -93.726341 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -135.521362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.521362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.521362 (E_RNA) where: Base-Base interactions energy: -59.986 where: short stacking energy: -40.465 Base-Backbone interact. energy: -0.203 local terms energy: -75.332390 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -3.682 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -374.297929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.297929 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.026 local terms energy: -122.339397 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -385.145474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.145474 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -102.341 Base-Backbone interact. energy: -1.671 local terms energy: -118.899154 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -352.135840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.135840 (E_RNA) where: Base-Base interactions energy: -234.799 where: short stacking energy: -107.328 Base-Backbone interact. energy: -0.225 local terms energy: -117.112024 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.171 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -341.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.774666 (E_RNA) where: Base-Base interactions energy: -231.060 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.315 local terms energy: -110.399803 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -321.156084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.156084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.156084 (E_RNA) where: Base-Base interactions energy: -212.099 where: short stacking energy: -97.409 Base-Backbone interact. energy: -0.362 local terms energy: -108.695345 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -318.318457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.318457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.318457 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.232 local terms energy: -103.013615 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.555 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -262.575140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.575140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.575140 (E_RNA) where: Base-Base interactions energy: -166.273 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.905 local terms energy: -95.397473 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -240.765767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.765767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.765767 (E_RNA) where: Base-Base interactions energy: -158.072 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.156 local terms energy: -82.537468 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -205.502306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.502306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.502306 (E_RNA) where: Base-Base interactions energy: -130.633 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.104 local terms energy: -74.765310 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -9.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -115.059327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.059327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.059327 (E_RNA) where: Base-Base interactions energy: -62.581 where: short stacking energy: -28.131 Base-Backbone interact. energy: -1.365 local terms energy: -51.112970 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -2.276 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -384.985649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985649 (E_RNA) where: Base-Base interactions energy: -271.356 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.260 local terms energy: -113.370081 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -29.251 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -368.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306985 (E_RNA) where: Base-Base interactions energy: -253.031 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.122 local terms energy: -115.154413 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -346.072728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.072728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.072728 (E_RNA) where: Base-Base interactions energy: -231.180 where: short stacking energy: -108.871 Base-Backbone interact. energy: 0.423 local terms energy: -115.315407 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -29.737 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -328.553530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.553530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.553530 (E_RNA) where: Base-Base interactions energy: -226.612 where: short stacking energy: -98.106 Base-Backbone interact. energy: 0.595 local terms energy: -102.537318 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -329.114861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.114861 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.313 local terms energy: -111.572841 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -317.235441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.235441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.235441 (E_RNA) where: Base-Base interactions energy: -205.818 where: short stacking energy: -87.144 Base-Backbone interact. energy: -0.472 local terms energy: -110.945770 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -240.759317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.759317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.759317 (E_RNA) where: Base-Base interactions energy: -142.996 where: short stacking energy: -79.971 Base-Backbone interact. energy: 0.424 local terms energy: -98.186868 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -239.948932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.948932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.948932 (E_RNA) where: Base-Base interactions energy: -161.651 where: short stacking energy: -78.913 Base-Backbone interact. energy: 0.091 local terms energy: -78.388619 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -14.486 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -215.511442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.511442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.511442 (E_RNA) where: Base-Base interactions energy: -138.054 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.185 local terms energy: -77.272786 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -121.025540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.025540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.025540 (E_RNA) where: Base-Base interactions energy: -57.503 where: short stacking energy: -57.503 Base-Backbone interact. energy: 0.237 local terms energy: -63.759002 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -387.192095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.192095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.192095 (E_RNA) where: Base-Base interactions energy: -265.107 where: short stacking energy: -107.526 Base-Backbone interact. energy: -0.942 local terms energy: -121.142487 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -338.308682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308682 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -99.470 Base-Backbone interact. energy: -0.107 local terms energy: -109.537534 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -362.345006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.345006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.345006 (E_RNA) where: Base-Base interactions energy: -242.897 where: short stacking energy: -110.356 Base-Backbone interact. energy: 0.835 local terms energy: -120.283868 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -331.653632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.653632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.653632 (E_RNA) where: Base-Base interactions energy: -231.304 where: short stacking energy: -103.682 Base-Backbone interact. energy: -0.036 local terms energy: -100.313451 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -15.946 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -336.483542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.483542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.483542 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.120 local terms energy: -106.043831 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -230.543412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.543412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.543412 (E_RNA) where: Base-Base interactions energy: -130.939 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.264 local terms energy: -99.339786 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -298.434657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.434657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.434657 (E_RNA) where: Base-Base interactions energy: -203.528 where: short stacking energy: -85.550 Base-Backbone interact. energy: -0.086 local terms energy: -94.820829 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -295.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.108996 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -81.214 Base-Backbone interact. energy: -0.374 local terms energy: -96.233131 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.026 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -200.823810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823810 (E_RNA) where: Base-Base interactions energy: -110.988 where: short stacking energy: -69.779 Base-Backbone interact. energy: -0.048 local terms energy: -89.787758 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -15.633 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -122.345652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.345652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.345652 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -34.012 Base-Backbone interact. energy: 0.047 local terms energy: -72.375405 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -5.938 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -383.096771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.096771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.096771 (E_RNA) where: Base-Base interactions energy: -268.241 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.277 local terms energy: -114.578563 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -14.629 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: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -360.129108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.129108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.129108 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -111.689 Base-Backbone interact. energy: -1.162 local terms energy: -123.575628 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -351.944592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.944592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.944592 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -110.108 Base-Backbone interact. energy: 0.463 local terms energy: -109.211999 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -360.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.916005 (E_RNA) where: Base-Base interactions energy: -238.898 where: short stacking energy: -114.508 Base-Backbone interact. energy: -1.459 local terms energy: -120.558900 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -327.782642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.782642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.782642 (E_RNA) where: Base-Base interactions energy: -232.720 where: short stacking energy: -95.963 Base-Backbone interact. energy: 0.443 local terms energy: -95.505025 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -249.379727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.379727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.379727 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -80.146 Base-Backbone interact. energy: -0.087 local terms energy: -100.667461 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -324.465040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.465040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.465040 (E_RNA) where: Base-Base interactions energy: -216.664 where: short stacking energy: -98.925 Base-Backbone interact. energy: -1.137 local terms energy: -106.663159 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -25.073 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -262.169978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.169978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.169978 (E_RNA) where: Base-Base interactions energy: -174.735 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.131 local terms energy: -87.304194 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -15.576 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -173.492134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.492134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.492134 (E_RNA) where: Base-Base interactions energy: -90.783 where: short stacking energy: -54.244 Base-Backbone interact. energy: -0.360 local terms energy: -82.349597 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -110.940715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.940715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.940715 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.255 local terms energy: -60.900811 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -386.626874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.626874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.626874 (E_RNA) where: Base-Base interactions energy: -273.509 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.394 local terms energy: -112.724241 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -30.049 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -350.877693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877693 (E_RNA) where: Base-Base interactions energy: -228.790 where: short stacking energy: -105.836 Base-Backbone interact. energy: 0.049 local terms energy: -122.136998 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -20.477 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -342.253811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.253811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.253811 (E_RNA) where: Base-Base interactions energy: -230.215 where: short stacking energy: -104.559 Base-Backbone interact. energy: 0.535 local terms energy: -112.574490 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -339.570092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.570092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.570092 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -109.460 Base-Backbone interact. energy: -0.223 local terms energy: -104.635000 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -344.672836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.672836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.672836 (E_RNA) where: Base-Base interactions energy: -229.976 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.312 local terms energy: -114.385588 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -30.168 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -323.421195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.421195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.421195 (E_RNA) where: Base-Base interactions energy: -214.444 where: short stacking energy: -98.786 Base-Backbone interact. energy: -0.876 local terms energy: -108.100756 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -23.563 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -227.439278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.439278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.439278 (E_RNA) where: Base-Base interactions energy: -129.213 where: short stacking energy: -68.065 Base-Backbone interact. energy: -0.133 local terms energy: -98.093853 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -262.668106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.668106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.668106 (E_RNA) where: Base-Base interactions energy: -175.254 where: short stacking energy: -73.576 Base-Backbone interact. energy: -0.537 local terms energy: -86.877397 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -11.015 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -176.540451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.540451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.540451 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.280 local terms energy: -65.116449 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -137.594760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.594760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.594760 (E_RNA) where: Base-Base interactions energy: -56.166 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.633 local terms energy: -80.794851 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -389.644009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.644009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.644009 (E_RNA) where: Base-Base interactions energy: -279.384 where: short stacking energy: -113.350 Base-Backbone interact. energy: 0.245 local terms energy: -110.505669 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -349.550511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.550511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.550511 (E_RNA) where: Base-Base interactions energy: -227.442 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.016 local terms energy: -122.092465 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -345.550193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.550193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.550193 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.241 local terms energy: -116.058865 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -337.229200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.229200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.229200 (E_RNA) where: Base-Base interactions energy: -232.892 where: short stacking energy: -94.531 Base-Backbone interact. energy: -0.074 local terms energy: -104.263854 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -11.874 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -327.238134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.238134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.238134 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.265 local terms energy: -108.134518 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -332.441935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.441935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.441935 (E_RNA) where: Base-Base interactions energy: -233.908 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.266 local terms energy: -98.267559 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -29.415 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: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -264.684457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.684457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.684457 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -80.824 Base-Backbone interact. energy: -0.169 local terms energy: -104.844701 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -236.141522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.141522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.141522 (E_RNA) where: Base-Base interactions energy: -141.924 where: short stacking energy: -70.622 Base-Backbone interact. energy: 0.778 local terms energy: -94.995946 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -178.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470795 (E_RNA) where: Base-Base interactions energy: -96.155 where: short stacking energy: -54.219 Base-Backbone interact. energy: 1.041 local terms energy: -83.356754 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.104 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -123.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.611756 (E_RNA) where: Base-Base interactions energy: -55.603 where: short stacking energy: -46.343 Base-Backbone interact. energy: 1.457 local terms energy: -69.466045 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -391.691040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.691040 (E_RNA) where: Base-Base interactions energy: -276.103 where: short stacking energy: -109.200 Base-Backbone interact. energy: 0.047 local terms energy: -115.635175 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -350.146562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.146562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146562 (E_RNA) where: Base-Base interactions energy: -235.120 where: short stacking energy: -112.204 Base-Backbone interact. energy: -0.266 local terms energy: -114.760845 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -27.075 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -347.183131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.183131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.183131 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -103.177 Base-Backbone interact. energy: -0.147 local terms energy: -111.650049 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -331.664329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.664329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.664329 (E_RNA) where: Base-Base interactions energy: -231.104 where: short stacking energy: -99.113 Base-Backbone interact. energy: -0.014 local terms energy: -100.546459 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -320.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455195 (E_RNA) where: Base-Base interactions energy: -226.468 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.435 local terms energy: -93.552331 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -329.261143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.261143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.261143 (E_RNA) where: Base-Base interactions energy: -224.422 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.301 local terms energy: -104.538253 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -278.139815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.139815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.139815 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -82.420 Base-Backbone interact. energy: 1.251 local terms energy: -97.925567 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -230.055975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055975 (E_RNA) where: Base-Base interactions energy: -127.243 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.501 local terms energy: -102.312182 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -152.798398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.798398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.798398 (E_RNA) where: Base-Base interactions energy: -83.506 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.256 local terms energy: -69.036384 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -108.211126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.211126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.211126 (E_RNA) where: Base-Base interactions energy: -47.838 where: short stacking energy: -33.211 Base-Backbone interact. energy: -1.066 local terms energy: -59.307344 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: 4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -393.994236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.994236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.994236 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.135 local terms energy: -123.603299 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -348.775483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.775483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.775483 (E_RNA) where: Base-Base interactions energy: -233.719 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.020 local terms energy: -115.036694 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -344.920405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.920405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.920405 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.187 local terms energy: -117.654135 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.635 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -326.198046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.198046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.198046 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.287 local terms energy: -108.751040 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -337.577999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.577999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.577999 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.234 local terms energy: -108.116648 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -16.363 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -324.463562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.463562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.463562 (E_RNA) where: Base-Base interactions energy: -215.893 where: short stacking energy: -87.511 Base-Backbone interact. energy: 0.838 local terms energy: -109.408277 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -14.516 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -271.168004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.168004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.168004 (E_RNA) where: Base-Base interactions energy: -172.927 where: short stacking energy: -80.990 Base-Backbone interact. energy: -1.616 local terms energy: -96.624268 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.869 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -220.778234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.778234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.778234 (E_RNA) where: Base-Base interactions energy: -126.326 where: short stacking energy: -65.325 Base-Backbone interact. energy: 0.396 local terms energy: -94.848190 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -14.112 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -123.996764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.996764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.996764 (E_RNA) where: Base-Base interactions energy: -51.633 where: short stacking energy: -44.529 Base-Backbone interact. energy: 0.775 local terms energy: -73.138194 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -6.545 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -143.865198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.865198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.865198 (E_RNA) where: Base-Base interactions energy: -81.005 where: short stacking energy: -45.012 Base-Backbone interact. energy: 0.030 local terms energy: -62.890520 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -7.418 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: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -390.893719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.893719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.893719 (E_RNA) where: Base-Base interactions energy: -271.166 where: short stacking energy: -109.805 Base-Backbone interact. energy: 0.527 local terms energy: -120.254862 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -344.023924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.023924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023924 (E_RNA) where: Base-Base interactions energy: -232.223 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.080 local terms energy: -111.721361 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -343.526473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.526473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.526473 (E_RNA) where: Base-Base interactions energy: -235.184 where: short stacking energy: -103.733 Base-Backbone interact. energy: -2.147 local terms energy: -106.194762 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -346.020241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.020241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.020241 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.081 local terms energy: -112.383046 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -320.269086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.269086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.269086 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -104.611 Base-Backbone interact. energy: -0.471 local terms energy: -102.189991 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -13.976 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -278.133981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.133981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133981 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.354 local terms energy: -94.946543 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -18.411 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -321.799941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.799941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.799941 (E_RNA) where: Base-Base interactions energy: -227.405 where: short stacking energy: -105.855 Base-Backbone interact. energy: -0.162 local terms energy: -94.233316 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -233.845969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.845969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.845969 (E_RNA) where: Base-Base interactions energy: -145.769 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.407 local terms energy: -87.669204 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -19.533 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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -124.468502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.468502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.468502 (E_RNA) where: Base-Base interactions energy: -52.737 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.043 local terms energy: -71.688274 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -114.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.940703 (E_RNA) where: Base-Base interactions energy: -48.869 where: short stacking energy: -48.869 Base-Backbone interact. energy: 0.145 local terms energy: -66.216218 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -388.829470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829470 (E_RNA) where: Base-Base interactions energy: -263.917 where: short stacking energy: -103.583 Base-Backbone interact. energy: -0.656 local terms energy: -124.256818 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -28.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -347.425726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.425726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.425726 (E_RNA) where: Base-Base interactions energy: -237.296 where: short stacking energy: -107.452 Base-Backbone interact. energy: -0.193 local terms energy: -109.936525 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -22.998 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -362.623751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.623751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.623751 (E_RNA) where: Base-Base interactions energy: -239.862 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.053 local terms energy: -122.709070 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -331.103857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.103857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.103857 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.217 local terms energy: -104.194243 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -282.412042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.412042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.412042 (E_RNA) where: Base-Base interactions energy: -184.918 where: short stacking energy: -78.934 Base-Backbone interact. energy: -0.048 local terms energy: -97.445738 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -11.712 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -339.379338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.379338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.379338 (E_RNA) where: Base-Base interactions energy: -220.236 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.146 local terms energy: -118.997553 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -17.715 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: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -332.708769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.708769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.708769 (E_RNA) where: Base-Base interactions energy: -229.141 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.546 local terms energy: -103.022689 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -217.863931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.863931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.863931 (E_RNA) where: Base-Base interactions energy: -144.223 where: short stacking energy: -72.341 Base-Backbone interact. energy: -0.199 local terms energy: -73.441346 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.361 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: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -141.144688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.144688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.144688 (E_RNA) where: Base-Base interactions energy: -67.395 where: short stacking energy: -44.516 Base-Backbone interact. energy: 3.474 local terms energy: -77.223164 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -115.013077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.013077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.013077 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -29.780 Base-Backbone interact. energy: 0.025 local terms energy: -66.389092 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -385.530199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.530199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.530199 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.803 local terms energy: -117.336420 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -375.059493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059493 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.026 local terms energy: -122.336743 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -339.195533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.195533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.195533 (E_RNA) where: Base-Base interactions energy: -232.724 where: short stacking energy: -104.796 Base-Backbone interact. energy: -0.870 local terms energy: -105.602068 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.748 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -334.759739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.759739 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.592 local terms energy: -103.666186 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -29.691 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: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -292.024878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.024878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.024878 (E_RNA) where: Base-Base interactions energy: -192.750 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.276 local terms energy: -98.998559 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -321.654627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.654627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.654627 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -101.599 Base-Backbone interact. energy: -0.340 local terms energy: -94.364774 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -317.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.367868 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.038 local terms energy: -103.413128 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -211.100217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.100217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.100217 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -70.355 Base-Backbone interact. energy: -0.217 local terms energy: -75.080948 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -146.163838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.163838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.163838 (E_RNA) where: Base-Base interactions energy: -86.543 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.516 local terms energy: -59.105463 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -5.875 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: 279 Temperature: 1.350000 Total energy: -117.291676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.291676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.291676 (E_RNA) where: Base-Base interactions energy: -52.277 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.426 local terms energy: -64.588998 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -376.909627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.909627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.909627 (E_RNA) where: Base-Base interactions energy: -251.433 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.119 local terms energy: -125.357224 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.323 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -383.859664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.859664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.859664 (E_RNA) where: Base-Base interactions energy: -270.842 where: short stacking energy: -100.293 Base-Backbone interact. energy: -0.326 local terms energy: -112.691843 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -16.658 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -338.539730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.539730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.539730 (E_RNA) where: Base-Base interactions energy: -233.947 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.063 local terms energy: -104.528920 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.461 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -338.929227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.929227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.929227 (E_RNA) where: Base-Base interactions energy: -230.276 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.243 local terms energy: -108.409859 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -28.653 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -313.969980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.969980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.969980 (E_RNA) where: Base-Base interactions energy: -215.758 where: short stacking energy: -87.327 Base-Backbone interact. energy: -0.357 local terms energy: -97.855300 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -320.056839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.056839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.056839 (E_RNA) where: Base-Base interactions energy: -214.867 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.096 local terms energy: -105.094743 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.306 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: 280 Temperature: 1.200000 Total energy: -321.473002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.473002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.473002 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.430 local terms energy: -108.133890 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.083 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -200.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.105117 (E_RNA) where: Base-Base interactions energy: -120.420 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.135 local terms energy: -79.550279 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -142.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.598414 (E_RNA) where: Base-Base interactions energy: -65.572 where: short stacking energy: -53.279 Base-Backbone interact. energy: 0.450 local terms energy: -77.475535 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -10.966 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -156.169663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.169663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.169663 (E_RNA) where: Base-Base interactions energy: -89.592 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.141 local terms energy: -66.436448 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -371.142045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.142045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.142045 (E_RNA) where: Base-Base interactions energy: -248.119 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.021 local terms energy: -123.002290 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -377.791982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.791982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791982 (E_RNA) where: Base-Base interactions energy: -261.571 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.535 local terms energy: -115.686367 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -345.455386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.455386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.455386 (E_RNA) where: Base-Base interactions energy: -233.619 where: short stacking energy: -103.384 Base-Backbone interact. energy: -0.514 local terms energy: -111.322548 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -333.314315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314315 (E_RNA) where: Base-Base interactions energy: -233.110 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.095 local terms energy: -100.109225 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -320.595397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.595397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.595397 (E_RNA) where: Base-Base interactions energy: -216.594 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.231 local terms energy: -103.771237 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -331.395436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.395436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.395436 (E_RNA) where: Base-Base interactions energy: -227.841 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.022 local terms energy: -103.532778 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -27.091 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: 281 Temperature: 1.200000 Total energy: -315.594684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.594684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.594684 (E_RNA) where: Base-Base interactions energy: -214.631 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.097 local terms energy: -100.866525 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -13.139 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -126.380787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.380787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.380787 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.218 local terms energy: -82.298278 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -1.556 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -170.990920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.990920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.990920 (E_RNA) where: Base-Base interactions energy: -94.140 where: short stacking energy: -56.562 Base-Backbone interact. energy: -0.119 local terms energy: -76.731472 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -138.376673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.376673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.376673 (E_RNA) where: Base-Base interactions energy: -62.307 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.272 local terms energy: -75.797737 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -387.633889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.633889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.633889 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.209 local terms energy: -121.050072 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -18.405 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -353.748985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.748985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.748985 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -113.966 Base-Backbone interact. energy: -0.342 local terms energy: -116.067206 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -342.936503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.936503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.936503 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.176 local terms energy: -118.317155 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -344.298241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.298241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.298241 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -99.193 Base-Backbone interact. energy: -0.275 local terms energy: -115.600893 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -319.929682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.929682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.929682 (E_RNA) where: Base-Base interactions energy: -218.644 where: short stacking energy: -93.946 Base-Backbone interact. energy: -0.402 local terms energy: -100.883861 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -22.573 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -315.859463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.859463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859463 (E_RNA) where: Base-Base interactions energy: -217.758 where: short stacking energy: -90.327 Base-Backbone interact. energy: -0.215 local terms energy: -97.886164 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -319.686687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.686687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.686687 (E_RNA) where: Base-Base interactions energy: -213.475 where: short stacking energy: -87.471 Base-Backbone interact. energy: -1.048 local terms energy: -105.164570 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -134.770768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.770768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.770768 (E_RNA) where: Base-Base interactions energy: -58.969 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.268 local terms energy: -75.533937 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -13.668 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -152.917936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.917936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.917936 (E_RNA) where: Base-Base interactions energy: -82.616 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.766 local terms energy: -69.535960 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: 1.315 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -111.958610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.958610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.958610 (E_RNA) where: Base-Base interactions energy: -52.182 where: short stacking energy: -49.559 Base-Backbone interact. energy: 1.156 local terms energy: -60.932497 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -0.746 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: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -390.162153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.162153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.162153 (E_RNA) where: Base-Base interactions energy: -275.252 where: short stacking energy: -104.566 Base-Backbone interact. energy: -0.296 local terms energy: -114.614875 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -360.242839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.242839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.242839 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -107.741 Base-Backbone interact. energy: -2.574 local terms energy: -124.652476 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -32.548 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -343.420876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.420876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.420876 (E_RNA) where: Base-Base interactions energy: -225.631 where: short stacking energy: -107.991 Base-Backbone interact. energy: 0.625 local terms energy: -118.415141 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -342.748987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.748987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.748987 (E_RNA) where: Base-Base interactions energy: -230.589 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.276 local terms energy: -111.884044 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -336.917222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.917222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917222 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -95.121 Base-Backbone interact. energy: -0.125 local terms energy: -111.567722 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -327.702158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.702158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.702158 (E_RNA) where: Base-Base interactions energy: -219.352 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.090 local terms energy: -108.259538 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -313.392722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.392722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.392722 (E_RNA) where: Base-Base interactions energy: -216.784 where: short stacking energy: -81.689 Base-Backbone interact. energy: 0.117 local terms energy: -96.726116 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -169.336696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.336696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.336696 (E_RNA) where: Base-Base interactions energy: -106.748 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.431 local terms energy: -62.157348 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -6.272 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: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -113.570916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570916 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.965 local terms energy: -68.190994 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -12.569 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -121.051804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.051804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.051804 (E_RNA) where: Base-Base interactions energy: -49.286 where: short stacking energy: -43.823 Base-Backbone interact. energy: 0.832 local terms energy: -72.596974 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -386.057942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.057942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.057942 (E_RNA) where: Base-Base interactions energy: -271.643 where: short stacking energy: -114.133 Base-Backbone interact. energy: 0.382 local terms energy: -114.796871 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -343.466601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.466601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.466601 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -108.456 Base-Backbone interact. energy: 0.032 local terms energy: -109.377292 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -357.564349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.564349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.564349 (E_RNA) where: Base-Base interactions energy: -237.944 where: short stacking energy: -113.196 Base-Backbone interact. energy: 0.499 local terms energy: -120.119745 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -30.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -328.403419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.403419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403419 (E_RNA) where: Base-Base interactions energy: -219.152 where: short stacking energy: -95.130 Base-Backbone interact. energy: -0.752 local terms energy: -108.498724 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -339.215101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.215101 (E_RNA) where: Base-Base interactions energy: -223.887 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.637 local terms energy: -114.691226 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -15.617 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: 284 Temperature: 1.150000 Total energy: -321.699099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.699099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.699099 (E_RNA) where: Base-Base interactions energy: -218.925 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.115 local terms energy: -102.658465 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -305.397349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.397349 (E_RNA) where: Base-Base interactions energy: -207.006 where: short stacking energy: -90.277 Base-Backbone interact. energy: 0.416 local terms energy: -98.807449 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -185.328371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.328371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.328371 (E_RNA) where: Base-Base interactions energy: -106.635 where: short stacking energy: -67.491 Base-Backbone interact. energy: -0.379 local terms energy: -78.314962 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -119.629599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.629599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.629599 (E_RNA) where: Base-Base interactions energy: -50.185 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.093 local terms energy: -69.351395 where: bonds (distance) C4'-P energy: -10.647 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -10.973 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -117.791606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.791606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.791606 (E_RNA) where: Base-Base interactions energy: -49.050 where: short stacking energy: -39.193 Base-Backbone interact. energy: 0.079 local terms energy: -68.821194 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -4.001 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -384.342213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342213 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.347 local terms energy: -115.329857 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -361.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.135407 (E_RNA) where: Base-Base interactions energy: -246.312 where: short stacking energy: -118.433 Base-Backbone interact. energy: -0.025 local terms energy: -114.797973 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -348.425857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.425857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.425857 (E_RNA) where: Base-Base interactions energy: -237.336 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.001 local terms energy: -111.089085 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -340.897802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.897802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.897802 (E_RNA) where: Base-Base interactions energy: -225.816 where: short stacking energy: -110.869 Base-Backbone interact. energy: -0.026 local terms energy: -115.055747 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -330.845218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.845218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.845218 (E_RNA) where: Base-Base interactions energy: -222.836 where: short stacking energy: -93.317 Base-Backbone interact. energy: -1.728 local terms energy: -106.281394 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -327.606969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.606969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.606969 (E_RNA) where: Base-Base interactions energy: -220.594 where: short stacking energy: -94.400 Base-Backbone interact. energy: -0.055 local terms energy: -106.958783 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.450 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -315.973374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.973374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.973374 (E_RNA) where: Base-Base interactions energy: -221.424 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.199 local terms energy: -94.351132 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -13.194 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -184.298740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.298740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298740 (E_RNA) where: Base-Base interactions energy: -122.002 where: short stacking energy: -57.888 Base-Backbone interact. energy: -0.592 local terms energy: -61.704421 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -182.353011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.353011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.353011 (E_RNA) where: Base-Base interactions energy: -102.843 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.523 local terms energy: -78.987355 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -113.847636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.847636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.847636 (E_RNA) where: Base-Base interactions energy: -49.576 where: short stacking energy: -28.183 Base-Backbone interact. energy: 0.705 local terms energy: -64.976692 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: 4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -380.098893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.098893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.098893 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.498 local terms energy: -121.208509 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -349.981634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.981634 (E_RNA) where: Base-Base interactions energy: -229.832 where: short stacking energy: -97.969 Base-Backbone interact. energy: -0.461 local terms energy: -119.688701 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -337.757228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.757228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.757228 (E_RNA) where: Base-Base interactions energy: -228.140 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.191 local terms energy: -109.426172 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -343.247022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.247022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.247022 (E_RNA) where: Base-Base interactions energy: -230.985 where: short stacking energy: -105.442 Base-Backbone interact. energy: -1.681 local terms energy: -110.581347 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -328.182206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.182206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.182206 (E_RNA) where: Base-Base interactions energy: -226.473 where: short stacking energy: -92.659 Base-Backbone interact. energy: -0.080 local terms energy: -101.628743 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -319.768329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.768329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.768329 (E_RNA) where: Base-Base interactions energy: -220.510 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.059 local terms energy: -99.200070 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -318.662077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.662077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.662077 (E_RNA) where: Base-Base interactions energy: -221.415 where: short stacking energy: -86.472 Base-Backbone interact. energy: 0.125 local terms energy: -97.371963 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -19.466 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -188.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.916147 (E_RNA) where: Base-Base interactions energy: -96.522 where: short stacking energy: -59.083 Base-Backbone interact. energy: -0.280 local terms energy: -92.114208 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -188.852683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.852683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.852683 (E_RNA) where: Base-Base interactions energy: -114.475 where: short stacking energy: -62.946 Base-Backbone interact. energy: 0.069 local terms energy: -74.446198 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -9.039 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -148.932341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.932341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.932341 (E_RNA) where: Base-Base interactions energy: -72.545 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.292 local terms energy: -76.094531 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -393.156025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.156025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156025 (E_RNA) where: Base-Base interactions energy: -277.019 where: short stacking energy: -109.445 Base-Backbone interact. energy: -0.169 local terms energy: -115.968285 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -369.204233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.204233 (E_RNA) where: Base-Base interactions energy: -248.798 where: short stacking energy: -125.596 Base-Backbone interact. energy: -0.092 local terms energy: -120.314273 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -338.131844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.131844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.131844 (E_RNA) where: Base-Base interactions energy: -228.430 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.009 local terms energy: -109.692113 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -337.028023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.028023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.028023 (E_RNA) where: Base-Base interactions energy: -223.172 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.014 local terms energy: -113.841598 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -320.023928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.023928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.023928 (E_RNA) where: Base-Base interactions energy: -220.994 where: short stacking energy: -99.674 Base-Backbone interact. energy: 0.652 local terms energy: -99.682803 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -328.665677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665677 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -98.411 Base-Backbone interact. energy: -0.018 local terms energy: -108.577001 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -22.192 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -319.366761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.366761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.366761 (E_RNA) where: Base-Base interactions energy: -224.001 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.022 local terms energy: -95.344243 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -225.251597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.251597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.251597 (E_RNA) where: Base-Base interactions energy: -140.797 where: short stacking energy: -64.383 Base-Backbone interact. energy: 1.226 local terms energy: -85.680854 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -13.526 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -169.130695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.130695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.130695 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.548 local terms energy: -67.570927 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -136.246220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.246220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.246220 (E_RNA) where: Base-Base interactions energy: -71.756 where: short stacking energy: -33.881 Base-Backbone interact. energy: -0.150 local terms energy: -64.340048 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: 2.383 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -385.851096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.851096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.851096 (E_RNA) where: Base-Base interactions energy: -267.610 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.866 local terms energy: -117.374569 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -17.580 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -363.898716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.898716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.898716 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.813 local terms energy: -122.748421 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -337.455127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.455127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.455127 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.123 local terms energy: -109.982372 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -328.264028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.264028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.264028 (E_RNA) where: Base-Base interactions energy: -214.076 where: short stacking energy: -93.864 Base-Backbone interact. energy: -1.071 local terms energy: -113.117489 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -16.844 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -345.138913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.138913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.138913 (E_RNA) where: Base-Base interactions energy: -228.923 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.298 local terms energy: -115.917708 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.575 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -317.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.744687 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.286 local terms energy: -104.020014 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -301.643716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.643716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643716 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -88.498 Base-Backbone interact. energy: 2.292 local terms energy: -101.745052 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -233.896824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.896824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.896824 (E_RNA) where: Base-Base interactions energy: -151.883 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.282 local terms energy: -81.731760 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -168.476699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.476699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.476699 (E_RNA) where: Base-Base interactions energy: -93.227 where: short stacking energy: -54.237 Base-Backbone interact. energy: -0.896 local terms energy: -74.354033 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -9.653 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -121.506212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.506212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.506212 (E_RNA) where: Base-Base interactions energy: -58.421 where: short stacking energy: -30.325 Base-Backbone interact. energy: 2.108 local terms energy: -65.193367 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -388.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710021 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.312 local terms energy: -120.287901 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -345.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205798 (E_RNA) where: Base-Base interactions energy: -235.787 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.190 local terms energy: -109.228352 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -360.696780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.696780 (E_RNA) where: Base-Base interactions energy: -238.561 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.207 local terms energy: -121.928599 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -334.626046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.626046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.626046 (E_RNA) where: Base-Base interactions energy: -222.456 where: short stacking energy: -96.391 Base-Backbone interact. energy: -0.185 local terms energy: -111.985023 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -25.894 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -336.878437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.878437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.878437 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.165 local terms energy: -108.467400 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -309.364454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.364454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.364454 (E_RNA) where: Base-Base interactions energy: -205.600 where: short stacking energy: -89.878 Base-Backbone interact. energy: -0.183 local terms energy: -103.580809 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -294.950500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950500 (E_RNA) where: Base-Base interactions energy: -208.162 where: short stacking energy: -91.417 Base-Backbone interact. energy: 1.014 local terms energy: -87.802797 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -295.380700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380700 (E_RNA) where: Base-Base interactions energy: -204.380 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.110 local terms energy: -90.890909 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -188.180179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.180179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.180179 (E_RNA) where: Base-Base interactions energy: -115.764 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.299 local terms energy: -72.117282 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -120.846276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.846276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846276 (E_RNA) where: Base-Base interactions energy: -54.507 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.216 local terms energy: -66.123008 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -353.277886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.277886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.277886 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.405 local terms energy: -116.992361 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -383.457183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.457183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.457183 (E_RNA) where: Base-Base interactions energy: -260.995 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.356 local terms energy: -122.106557 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -354.551362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.551362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.551362 (E_RNA) where: Base-Base interactions energy: -238.127 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.024 local terms energy: -116.400639 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -343.218775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.218775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.218775 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -108.238 Base-Backbone interact. energy: -0.810 local terms energy: -109.030735 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -321.149721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149721 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.042 local terms energy: -104.262420 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.011 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -329.774336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.774336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.774336 (E_RNA) where: Base-Base interactions energy: -219.611 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.262 local terms energy: -109.900676 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.518 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -321.708013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.708013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708013 (E_RNA) where: Base-Base interactions energy: -218.126 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.115 local terms energy: -103.467183 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -279.852092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.852092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.852092 (E_RNA) where: Base-Base interactions energy: -187.047 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.114 local terms energy: -92.691108 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -170.971524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.971524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.971524 (E_RNA) where: Base-Base interactions energy: -89.584 where: short stacking energy: -51.046 Base-Backbone interact. energy: -0.191 local terms energy: -81.196126 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -110.080164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080164 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.430 local terms energy: -61.049336 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: 1.980 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -358.381031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.381031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.381031 (E_RNA) where: Base-Base interactions energy: -244.249 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.205 local terms energy: -113.926884 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -381.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.056225 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.142 local terms energy: -115.142683 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.461 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -364.743599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.743599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.743599 (E_RNA) where: Base-Base interactions energy: -247.917 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.645 local terms energy: -116.182072 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -36.426 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: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -334.636307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.636307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636307 (E_RNA) where: Base-Base interactions energy: -221.091 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.286 local terms energy: -113.259770 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -13.973 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: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -324.932660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.932660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.932660 (E_RNA) where: Base-Base interactions energy: -219.782 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.047 local terms energy: -105.103446 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -330.909572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.909572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.909572 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.207 local terms energy: -101.842444 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.581 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: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -302.940156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.940156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.940156 (E_RNA) where: Base-Base interactions energy: -210.410 where: short stacking energy: -92.838 Base-Backbone interact. energy: -0.179 local terms energy: -92.350911 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.823 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: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -279.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.843227 (E_RNA) where: Base-Base interactions energy: -198.137 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.197 local terms energy: -81.509066 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -17.021 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -194.618513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.618513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.618513 (E_RNA) where: Base-Base interactions energy: -106.849 where: short stacking energy: -68.770 Base-Backbone interact. energy: -0.259 local terms energy: -87.510059 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -121.350043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.350043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.350043 (E_RNA) where: Base-Base interactions energy: -50.915 where: short stacking energy: -46.919 Base-Backbone interact. energy: 0.649 local terms energy: -71.083743 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.317 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: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -372.802950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.802950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.802950 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.277 local terms energy: -116.541802 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -354.222199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.222199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.222199 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -105.226 Base-Backbone interact. energy: 0.286 local terms energy: -118.177296 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -352.441462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.441462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.441462 (E_RNA) where: Base-Base interactions energy: -245.041 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.210 local terms energy: -107.190276 where: bonds (distance) C4'-P energy: -8.759 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -334.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.720948 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.144 local terms energy: -114.619574 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -26.668 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -331.078840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.078840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.078840 (E_RNA) where: Base-Base interactions energy: -218.503 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.020 local terms energy: -112.556523 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -339.385291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.385291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.385291 (E_RNA) where: Base-Base interactions energy: -230.012 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.388 local terms energy: -108.985778 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.537 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -297.661469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.661469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.661469 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.230 local terms energy: -92.619603 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -298.118518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.118518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.118518 (E_RNA) where: Base-Base interactions energy: -210.875 where: short stacking energy: -88.338 Base-Backbone interact. energy: 0.814 local terms energy: -88.057944 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -154.542412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.542412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.542412 (E_RNA) where: Base-Base interactions energy: -91.342 where: short stacking energy: -59.327 Base-Backbone interact. energy: -0.347 local terms energy: -62.853353 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -110.696842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.696842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.696842 (E_RNA) where: Base-Base interactions energy: -43.529 where: short stacking energy: -35.364 Base-Backbone interact. energy: 1.235 local terms energy: -68.402762 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -381.045133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.045133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.045133 (E_RNA) where: Base-Base interactions energy: -257.889 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.207 local terms energy: -122.949107 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -358.729770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.729770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.729770 (E_RNA) where: Base-Base interactions energy: -240.501 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.728 local terms energy: -117.500537 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -32.094 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -350.979292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.979292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.979292 (E_RNA) where: Base-Base interactions energy: -233.208 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.043 local terms energy: -117.728121 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -326.702172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.702172 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -96.755 Base-Backbone interact. energy: 0.087 local terms energy: -102.075097 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.903 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -318.262193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.262193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.262193 (E_RNA) where: Base-Base interactions energy: -211.527 where: short stacking energy: -95.201 Base-Backbone interact. energy: -0.060 local terms energy: -106.674707 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -337.071871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.071871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.071871 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.305 local terms energy: -105.744235 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -302.854810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.854810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.854810 (E_RNA) where: Base-Base interactions energy: -206.581 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.254 local terms energy: -96.019792 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -9.782 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -302.500078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.500078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.500078 (E_RNA) where: Base-Base interactions energy: -203.893 where: short stacking energy: -80.141 Base-Backbone interact. energy: -0.072 local terms energy: -98.535200 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -127.057681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.057681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.057681 (E_RNA) where: Base-Base interactions energy: -45.922 where: short stacking energy: -41.719 Base-Backbone interact. energy: -0.406 local terms energy: -80.729614 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -110.912479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.912479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.912479 (E_RNA) where: Base-Base interactions energy: -40.849 where: short stacking energy: -27.849 Base-Backbone interact. energy: -0.069 local terms energy: -69.994229 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -1.576 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -369.135589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.135589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.135589 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.872 local terms energy: -123.944943 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -36.003 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: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -374.772698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772698 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -110.930 Base-Backbone interact. energy: 0.280 local terms energy: -115.212904 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -341.653874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.653874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.653874 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.086 local terms energy: -109.477727 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -344.254073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.254073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.254073 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -106.603 Base-Backbone interact. energy: -1.994 local terms energy: -100.932694 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -13.358 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -339.567643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.567643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.567643 (E_RNA) where: Base-Base interactions energy: -238.888 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.151 local terms energy: -100.527941 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -313.491291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491291 (E_RNA) where: Base-Base interactions energy: -215.714 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.217 local terms energy: -97.560534 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -302.415100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.415100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.415100 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.217 local terms energy: -93.128835 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -300.035301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.035301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.035301 (E_RNA) where: Base-Base interactions energy: -200.524 where: short stacking energy: -77.683 Base-Backbone interact. energy: 0.506 local terms energy: -100.017606 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.894 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -130.628656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.628656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.628656 (E_RNA) where: Base-Base interactions energy: -61.124 where: short stacking energy: -47.442 Base-Backbone interact. energy: 0.504 local terms energy: -70.007773 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -115.189869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189869 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -49.244 Base-Backbone interact. energy: 2.188 local terms energy: -68.829125 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -6.227 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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -374.755613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.755613 (E_RNA) where: Base-Base interactions energy: -254.839 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.182 local terms energy: -119.733879 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -374.546152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.546152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.546152 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.772 local terms energy: -124.988553 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -342.250998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.250998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.250998 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.225 local terms energy: -113.570959 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -351.515449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.515449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.515449 (E_RNA) where: Base-Base interactions energy: -247.217 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.221 local terms energy: -104.077422 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -24.451 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -335.361426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.361426 (E_RNA) where: Base-Base interactions energy: -226.299 where: short stacking energy: -101.245 Base-Backbone interact. energy: 1.053 local terms energy: -110.115547 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -317.961236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.961236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.961236 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.102 local terms energy: -97.117623 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -298.741877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.741877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.741877 (E_RNA) where: Base-Base interactions energy: -195.716 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.308 local terms energy: -102.717745 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -22.295 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -316.194592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.194592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.194592 (E_RNA) where: Base-Base interactions energy: -214.331 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.380 local terms energy: -101.483570 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.285 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -122.989181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.989181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.989181 (E_RNA) where: Base-Base interactions energy: -52.112 where: short stacking energy: -42.823 Base-Backbone interact. energy: -1.353 local terms energy: -69.524375 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -112.508862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.508862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.508862 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.244 local terms energy: -63.783175 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -371.814557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.814557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814557 (E_RNA) where: Base-Base interactions energy: -249.013 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.121 local terms energy: -122.680260 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -380.467073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.467073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.467073 (E_RNA) where: Base-Base interactions energy: -259.922 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.613 local terms energy: -119.931562 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -357.613070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.613070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613070 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -114.364 Base-Backbone interact. energy: -0.472 local terms energy: -112.026721 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -361.479016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.479016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.479016 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.236 local terms energy: -108.346849 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -30.476 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: 296 Temperature: 1.100000 Total energy: -336.035587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.035587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.035587 (E_RNA) where: Base-Base interactions energy: -226.640 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.761 local terms energy: -108.634704 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -31.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -321.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942837 (E_RNA) where: Base-Base interactions energy: -216.908 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.353 local terms energy: -104.682380 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -321.480228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.480228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.480228 (E_RNA) where: Base-Base interactions energy: -220.079 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.210 local terms energy: -101.191725 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -27.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -281.453259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.453259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.453259 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.163 local terms energy: -95.034385 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -119.381058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.381058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.381058 (E_RNA) where: Base-Base interactions energy: -42.340 where: short stacking energy: -42.340 Base-Backbone interact. energy: -0.141 local terms energy: -76.899972 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -114.304045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.304045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.304045 (E_RNA) where: Base-Base interactions energy: -39.286 where: short stacking energy: -37.404 Base-Backbone interact. energy: -0.881 local terms energy: -74.136713 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -360.440982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.440982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.440982 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -115.160 Base-Backbone interact. energy: -1.477 local terms energy: -112.677383 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -376.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.699294 (E_RNA) where: Base-Base interactions energy: -260.268 where: short stacking energy: -105.956 Base-Backbone interact. energy: -1.740 local terms energy: -114.690808 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -344.449825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.449825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.449825 (E_RNA) where: Base-Base interactions energy: -237.432 where: short stacking energy: -101.380 Base-Backbone interact. energy: 0.262 local terms energy: -107.279940 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -333.348558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.348558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.348558 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.171 local terms energy: -107.979468 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -13.462 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -352.716159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.716159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.716159 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.814 local terms energy: -108.245261 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -314.314435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.314435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314435 (E_RNA) where: Base-Base interactions energy: -214.221 where: short stacking energy: -87.770 Base-Backbone interact. energy: 0.978 local terms energy: -101.070794 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -318.149406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.149406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.149406 (E_RNA) where: Base-Base interactions energy: -217.607 where: short stacking energy: -91.724 Base-Backbone interact. energy: -0.372 local terms energy: -100.170466 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -300.887801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.887801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.887801 (E_RNA) where: Base-Base interactions energy: -212.524 where: short stacking energy: -86.020 Base-Backbone interact. energy: 1.802 local terms energy: -90.165378 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -117.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.919796 (E_RNA) where: Base-Base interactions energy: -43.200 where: short stacking energy: -41.402 Base-Backbone interact. energy: -0.105 local terms energy: -74.614855 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -120.884938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.884938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.884938 (E_RNA) where: Base-Base interactions energy: -49.061 where: short stacking energy: -42.490 Base-Backbone interact. energy: -1.122 local terms energy: -70.701730 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -380.012650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.012650 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -123.403 Base-Backbone interact. energy: -1.194 local terms energy: -126.592720 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.684720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.684720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.684720 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -103.730 Base-Backbone interact. energy: -0.898 local terms energy: -119.652203 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -331.956884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.956884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956884 (E_RNA) where: Base-Base interactions energy: -221.520 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.859 local terms energy: -109.577563 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -20.021 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -339.956553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.956553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.956553 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.052 local terms energy: -112.153875 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -30.419 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: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -320.710000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.710000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.710000 (E_RNA) where: Base-Base interactions energy: -217.965 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.248 local terms energy: -102.496574 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -14.045 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -344.951878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951878 (E_RNA) where: Base-Base interactions energy: -242.781 where: short stacking energy: -99.973 Base-Backbone interact. energy: -1.270 local terms energy: -100.901103 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -300.658285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.658285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.658285 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -81.357 Base-Backbone interact. energy: 2.253 local terms energy: -100.410901 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -308.937676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.937676 (E_RNA) where: Base-Base interactions energy: -212.073 where: short stacking energy: -93.131 Base-Backbone interact. energy: -0.061 local terms energy: -96.804039 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.124 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -118.944681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.944681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.944681 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -44.131 Base-Backbone interact. energy: -1.328 local terms energy: -72.927165 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -118.567441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567441 (E_RNA) where: Base-Base interactions energy: -51.952 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.413 local terms energy: -66.203067 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -382.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.249412 (E_RNA) where: Base-Base interactions energy: -253.936 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.117 local terms energy: -128.196372 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -387.689012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.689012 (E_RNA) where: Base-Base interactions energy: -267.135 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.237 local terms energy: -120.316678 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.964 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -330.411935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.411935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411935 (E_RNA) where: Base-Base interactions energy: -223.123 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.341 local terms energy: -106.948140 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -332.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.970213 (E_RNA) where: Base-Base interactions energy: -226.422 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.039 local terms energy: -106.510116 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -30.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -331.907732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.907732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.907732 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -98.447 Base-Backbone interact. energy: 1.486 local terms energy: -104.591234 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -326.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.783851 (E_RNA) where: Base-Base interactions energy: -214.756 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.014 local terms energy: -112.014260 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -331.339175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.339175 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.184 local terms energy: -106.738401 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -260.925367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.925367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.925367 (E_RNA) where: Base-Base interactions energy: -167.344 where: short stacking energy: -71.649 Base-Backbone interact. energy: -1.071 local terms energy: -92.510532 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -18.780 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -133.300347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.300347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.300347 (E_RNA) where: Base-Base interactions energy: -54.313 where: short stacking energy: -46.736 Base-Backbone interact. energy: 0.034 local terms energy: -79.021353 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -10.001 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -98.505473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.505473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505473 (E_RNA) where: Base-Base interactions energy: -42.128 where: short stacking energy: -31.219 Base-Backbone interact. energy: -1.310 local terms energy: -55.068023 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: 7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -387.261304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.261304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.261304 (E_RNA) where: Base-Base interactions energy: -275.658 where: short stacking energy: -107.762 Base-Backbone interact. energy: -1.045 local terms energy: -110.558699 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -368.086507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.086507 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -124.009 Base-Backbone interact. energy: 0.401 local terms energy: -118.417740 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -352.422401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.422401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422401 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -106.570 Base-Backbone interact. energy: 1.369 local terms energy: -120.607391 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -341.240938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.240938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.240938 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.010 local terms energy: -114.577919 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -316.487909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.487909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.487909 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -92.006 Base-Backbone interact. energy: 0.529 local terms energy: -108.936326 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -327.141566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.141566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.141566 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -101.409 Base-Backbone interact. energy: 0.096 local terms energy: -110.378939 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -18.356 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -331.253056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.253056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.253056 (E_RNA) where: Base-Base interactions energy: -234.837 where: short stacking energy: -93.528 Base-Backbone interact. energy: -0.484 local terms energy: -95.932007 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -11.567 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: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -257.317469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.317469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.317469 (E_RNA) where: Base-Base interactions energy: -184.318 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.224 local terms energy: -72.775552 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -129.414470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.414470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.414470 (E_RNA) where: Base-Base interactions energy: -69.641 where: short stacking energy: -42.908 Base-Backbone interact. energy: -0.528 local terms energy: -59.245598 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -8.169 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -117.032248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.032248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.032248 (E_RNA) where: Base-Base interactions energy: -35.174 where: short stacking energy: -35.174 Base-Backbone interact. energy: -0.093 local terms energy: -81.765323 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: 3.376 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: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -376.346468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.346468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.346468 (E_RNA) where: Base-Base interactions energy: -252.687 where: short stacking energy: -106.186 Base-Backbone interact. energy: -0.921 local terms energy: -122.738714 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -370.386255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386255 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -119.380 Base-Backbone interact. energy: -0.718 local terms energy: -109.143398 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -342.297722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.297722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.297722 (E_RNA) where: Base-Base interactions energy: -221.081 where: short stacking energy: -96.734 Base-Backbone interact. energy: -0.072 local terms energy: -121.144855 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -335.346379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.346379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.346379 (E_RNA) where: Base-Base interactions energy: -231.934 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.057 local terms energy: -103.355400 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -25.594 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -332.848131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.848131 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.393 local terms energy: -109.973676 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -335.812440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.812440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812440 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -86.507 Base-Backbone interact. energy: 0.446 local terms energy: -104.598932 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -313.044539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.044539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.044539 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -97.721 Base-Backbone interact. energy: 0.537 local terms energy: -98.645013 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -258.259756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.259756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.259756 (E_RNA) where: Base-Base interactions energy: -178.212 where: short stacking energy: -71.636 Base-Backbone interact. energy: -0.194 local terms energy: -79.853925 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -154.389198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.389198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.389198 (E_RNA) where: Base-Base interactions energy: -76.409 where: short stacking energy: -48.947 Base-Backbone interact. energy: 1.484 local terms energy: -79.464694 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -8.226 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: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -129.144016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.144016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.144016 (E_RNA) where: Base-Base interactions energy: -58.368 where: short stacking energy: -33.993 Base-Backbone interact. energy: -0.709 local terms energy: -70.066971 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: 3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -381.136762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.136762 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.295 local terms energy: -124.515478 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -375.273906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.273906 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.104 local terms energy: -120.147259 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -353.293366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.293366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.293366 (E_RNA) where: Base-Base interactions energy: -237.926 where: short stacking energy: -104.333 Base-Backbone interact. energy: -0.425 local terms energy: -114.942733 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.729 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -339.196903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.196903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.196903 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.374 local terms energy: -106.656383 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -318.574766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.574766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.574766 (E_RNA) where: Base-Base interactions energy: -221.757 where: short stacking energy: -99.294 Base-Backbone interact. energy: -0.224 local terms energy: -96.594014 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -22.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -341.615032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.615032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.615032 (E_RNA) where: Base-Base interactions energy: -238.286 where: short stacking energy: -95.906 Base-Backbone interact. energy: -0.572 local terms energy: -102.756493 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -318.807171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.807171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.807171 (E_RNA) where: Base-Base interactions energy: -211.236 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.592 local terms energy: -106.979254 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.561 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -253.160108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.160108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.160108 (E_RNA) where: Base-Base interactions energy: -159.193 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.428 local terms energy: -93.539375 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.940 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -148.034833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.034833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.034833 (E_RNA) where: Base-Base interactions energy: -84.938 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.557 local terms energy: -62.540513 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -114.033649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.033649 (E_RNA) where: Base-Base interactions energy: -44.288 where: short stacking energy: -42.060 Base-Backbone interact. energy: -1.019 local terms energy: -68.726256 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -371.744336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.744336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.744336 (E_RNA) where: Base-Base interactions energy: -255.320 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.841 local terms energy: -115.582959 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -379.568751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.568751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568751 (E_RNA) where: Base-Base interactions energy: -254.087 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.376 local terms energy: -125.106232 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -339.504493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.504493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.504493 (E_RNA) where: Base-Base interactions energy: -225.304 where: short stacking energy: -95.460 Base-Backbone interact. energy: -0.539 local terms energy: -113.660811 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.184 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: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -322.608566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.608566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.608566 (E_RNA) where: Base-Base interactions energy: -224.225 where: short stacking energy: -93.687 Base-Backbone interact. energy: -0.234 local terms energy: -98.149467 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -317.660886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.660886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.660886 (E_RNA) where: Base-Base interactions energy: -216.952 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.148 local terms energy: -100.560564 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.928 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -346.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.734455 (E_RNA) where: Base-Base interactions energy: -252.630 where: short stacking energy: -99.541 Base-Backbone interact. energy: -0.322 local terms energy: -93.782314 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -293.361084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.361084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.361084 (E_RNA) where: Base-Base interactions energy: -202.205 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.552 local terms energy: -90.604366 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -249.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.219875 (E_RNA) where: Base-Base interactions energy: -153.018 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.105 local terms energy: -96.096499 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -131.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.319577 (E_RNA) where: Base-Base interactions energy: -53.830 where: short stacking energy: -53.830 Base-Backbone interact. energy: 0.530 local terms energy: -78.020326 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -13.696 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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -122.356226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.356226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.356226 (E_RNA) where: Base-Base interactions energy: -41.780 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.285 local terms energy: -80.291542 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -380.578598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.578598 (E_RNA) where: Base-Base interactions energy: -255.659 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.564 local terms energy: -124.355057 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -382.349366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.349366 (E_RNA) where: Base-Base interactions energy: -269.607 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.298 local terms energy: -112.443631 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -16.322 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -357.735763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.735763 (E_RNA) where: Base-Base interactions energy: -240.135 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.171 local terms energy: -117.429616 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.030 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -329.633435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.633435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.633435 (E_RNA) where: Base-Base interactions energy: -218.087 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.047 local terms energy: -111.500330 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -355.249409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.249409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.249409 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.198 local terms energy: -101.868834 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.188 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -319.839543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.839543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.839543 (E_RNA) where: Base-Base interactions energy: -220.971 where: short stacking energy: -96.172 Base-Backbone interact. energy: 0.262 local terms energy: -99.130421 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -13.772 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -311.710954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.710954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.710954 (E_RNA) where: Base-Base interactions energy: -208.895 where: short stacking energy: -86.903 Base-Backbone interact. energy: -2.898 local terms energy: -99.917524 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -244.141442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.141442 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.929 local terms energy: -91.062115 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -125.282687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.282687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.282687 (E_RNA) where: Base-Base interactions energy: -54.516 where: short stacking energy: -42.297 Base-Backbone interact. energy: 1.762 local terms energy: -72.529094 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -106.881879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.881879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.881879 (E_RNA) where: Base-Base interactions energy: -36.978 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.192 local terms energy: -69.711612 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -367.197720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.197720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.197720 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.571 local terms energy: -122.786375 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -34.017 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: 305 Temperature: 0.950000 Total energy: -386.525648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.525648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.525648 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.209 local terms energy: -121.598651 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -347.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.621969 (E_RNA) where: Base-Base interactions energy: -231.496 where: short stacking energy: -108.134 Base-Backbone interact. energy: -0.258 local terms energy: -115.868207 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -356.123168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.123168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.123168 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -90.597 Base-Backbone interact. energy: -1.393 local terms energy: -109.057026 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -317.422729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.422729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.422729 (E_RNA) where: Base-Base interactions energy: -213.470 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.483 local terms energy: -103.470189 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -330.661134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.661134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.661134 (E_RNA) where: Base-Base interactions energy: -221.911 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.063 local terms energy: -108.686508 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -333.680906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.680906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.680906 (E_RNA) where: Base-Base interactions energy: -226.812 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.218 local terms energy: -106.650557 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -17.922 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: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -249.522192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.522192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.522192 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -85.547 Base-Backbone interact. energy: 0.923 local terms energy: -82.858401 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -126.172710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.172710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.172710 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -36.126 Base-Backbone interact. energy: -0.684 local terms energy: -85.383263 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -130.871401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.871401 (E_RNA) where: Base-Base interactions energy: -48.255 where: short stacking energy: -26.720 Base-Backbone interact. energy: 0.072 local terms energy: -82.688190 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -2.402 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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -394.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.452791 (E_RNA) where: Base-Base interactions energy: -268.729 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.785 local terms energy: -124.938490 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -21.562 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -362.509765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.509765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509765 (E_RNA) where: Base-Base interactions energy: -245.445 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.493 local terms energy: -116.571275 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -36.272 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -362.969382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.969382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.969382 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -105.054 Base-Backbone interact. energy: -0.285 local terms energy: -108.035899 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -13.007 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -333.091873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.091873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.091873 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.089 local terms energy: -108.160021 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -329.577160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.577160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.577160 (E_RNA) where: Base-Base interactions energy: -219.044 where: short stacking energy: -91.213 Base-Backbone interact. energy: -1.560 local terms energy: -108.972770 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -24.327 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -333.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.465016 (E_RNA) where: Base-Base interactions energy: -233.349 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.111 local terms energy: -100.005312 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.747 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: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -261.667448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.667448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.667448 (E_RNA) where: Base-Base interactions energy: -168.220 where: short stacking energy: -81.799 Base-Backbone interact. energy: -0.263 local terms energy: -93.183664 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -16.825 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -247.553422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.553422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.553422 (E_RNA) where: Base-Base interactions energy: -152.473 where: short stacking energy: -64.584 Base-Backbone interact. energy: -1.008 local terms energy: -94.072974 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -119.225150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.225150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.225150 (E_RNA) where: Base-Base interactions energy: -50.628 where: short stacking energy: -50.628 Base-Backbone interact. energy: -0.319 local terms energy: -68.278650 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -126.910036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.910036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.910036 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.165 local terms energy: -86.892283 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -391.930219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.930219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.930219 (E_RNA) where: Base-Base interactions energy: -273.200 where: short stacking energy: -115.182 Base-Backbone interact. energy: -0.225 local terms energy: -118.504887 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -30.956 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -365.654247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654247 (E_RNA) where: Base-Base interactions energy: -258.054 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.924 local terms energy: -106.676135 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -346.082388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.082388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.082388 (E_RNA) where: Base-Base interactions energy: -226.882 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.151 local terms energy: -119.049400 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -339.411792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.411792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.411792 (E_RNA) where: Base-Base interactions energy: -233.917 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.004 local terms energy: -105.490819 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -335.390721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.390721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.390721 (E_RNA) where: Base-Base interactions energy: -224.353 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.127 local terms energy: -110.910140 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -318.887061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.887061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.887061 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -94.892 Base-Backbone interact. energy: -0.136 local terms energy: -102.248096 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -272.301519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.301519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.301519 (E_RNA) where: Base-Base interactions energy: -175.107 where: short stacking energy: -98.868 Base-Backbone interact. energy: 1.003 local terms energy: -98.197118 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -29.613 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: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -267.408648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.408648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408648 (E_RNA) where: Base-Base interactions energy: -169.428 where: short stacking energy: -73.053 Base-Backbone interact. energy: -1.034 local terms energy: -96.946670 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -109.688097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.688097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.688097 (E_RNA) where: Base-Base interactions energy: -37.863 where: short stacking energy: -37.863 Base-Backbone interact. energy: 1.396 local terms energy: -73.220973 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.464 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: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -107.336937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.336937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.336937 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -34.523 Base-Backbone interact. energy: -0.407 local terms energy: -68.436986 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -3.499 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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -386.821493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821493 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.476 local terms energy: -118.416182 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -366.596252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596252 (E_RNA) where: Base-Base interactions energy: -255.040 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.718 local terms energy: -110.838276 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -15.337 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -351.268030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.268030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.268030 (E_RNA) where: Base-Base interactions energy: -233.302 where: short stacking energy: -101.516 Base-Backbone interact. energy: -0.015 local terms energy: -117.951209 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -340.842397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.842397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.842397 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.855 local terms energy: -115.286084 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.861 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -321.338275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.338275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.338275 (E_RNA) where: Base-Base interactions energy: -210.218 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.279 local terms energy: -110.841286 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -23.066 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -304.265185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265185 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -86.930 Base-Backbone interact. energy: -0.185 local terms energy: -94.373190 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -280.957183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.957183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.957183 (E_RNA) where: Base-Base interactions energy: -177.737 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.230 local terms energy: -102.990455 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -249.654231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.654231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.654231 (E_RNA) where: Base-Base interactions energy: -153.454 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.152 local terms energy: -96.048074 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -16.039 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -115.088602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088602 (E_RNA) where: Base-Base interactions energy: -53.628 where: short stacking energy: -45.735 Base-Backbone interact. energy: -0.544 local terms energy: -60.916069 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -108.042767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.042767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.042767 (E_RNA) where: Base-Base interactions energy: -53.862 where: short stacking energy: -39.081 Base-Backbone interact. energy: -0.372 local terms energy: -53.809271 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: 3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -388.776674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776674 (E_RNA) where: Base-Base interactions energy: -267.511 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.468 local terms energy: -120.797154 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -341.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.144635 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -95.021 Base-Backbone interact. energy: -0.169 local terms energy: -117.447392 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -368.143985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143985 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -98.662 Base-Backbone interact. energy: -1.113 local terms energy: -114.747851 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -336.942576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.942576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.942576 (E_RNA) where: Base-Base interactions energy: -236.197 where: short stacking energy: -104.767 Base-Backbone interact. energy: -0.149 local terms energy: -100.595711 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -11.219 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: 309 Temperature: 1.100000 Total energy: -333.044427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.044427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.044427 (E_RNA) where: Base-Base interactions energy: -229.929 where: short stacking energy: -106.533 Base-Backbone interact. energy: -0.831 local terms energy: -102.284166 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -326.119153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.119153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119153 (E_RNA) where: Base-Base interactions energy: -219.243 where: short stacking energy: -100.437 Base-Backbone interact. energy: -0.174 local terms energy: -106.702307 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -276.646803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.646803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.646803 (E_RNA) where: Base-Base interactions energy: -179.291 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.013 local terms energy: -97.343070 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -236.391994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.391994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.391994 (E_RNA) where: Base-Base interactions energy: -154.858 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.202 local terms energy: -81.332541 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -158.793844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.793844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.793844 (E_RNA) where: Base-Base interactions energy: -96.199 where: short stacking energy: -42.717 Base-Backbone interact. energy: -0.546 local terms energy: -62.048881 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: 5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -115.456763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.456763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.456763 (E_RNA) where: Base-Base interactions energy: -45.963 where: short stacking energy: -33.910 Base-Backbone interact. energy: -0.270 local terms energy: -69.223620 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -4.809 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -390.968286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.968286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.968286 (E_RNA) where: Base-Base interactions energy: -275.518 where: short stacking energy: -97.467 Base-Backbone interact. energy: 1.080 local terms energy: -116.530336 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.146 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -344.260480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.260480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.260480 (E_RNA) where: Base-Base interactions energy: -238.152 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.015 local terms energy: -106.093734 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -361.958624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958624 (E_RNA) where: Base-Base interactions energy: -255.026 where: short stacking energy: -105.562 Base-Backbone interact. energy: -0.352 local terms energy: -106.580441 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -347.842099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.842099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.842099 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.218 local terms energy: -107.220190 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -329.554281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.554281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.554281 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.101 local terms energy: -103.812720 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -320.403982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.403982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.403982 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -99.113 Base-Backbone interact. energy: -0.013 local terms energy: -99.796448 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -11.990 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -256.275668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.275668 (E_RNA) where: Base-Base interactions energy: -157.339 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.116 local terms energy: -98.820731 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -234.059757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.059757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.059757 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.298 local terms energy: -93.890371 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -13.627 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: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -119.038032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.038032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.038032 (E_RNA) where: Base-Base interactions energy: -54.481 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.134 local terms energy: -64.423828 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -0.573 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -123.326859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.326859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.326859 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -33.053 Base-Backbone interact. energy: -2.742 local terms energy: -74.959165 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -3.691 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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -386.192246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192246 (E_RNA) where: Base-Base interactions energy: -264.552 where: short stacking energy: -103.300 Base-Backbone interact. energy: -0.151 local terms energy: -121.489326 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -31.844 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -363.963628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.963628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.963628 (E_RNA) where: Base-Base interactions energy: -251.912 where: short stacking energy: -105.594 Base-Backbone interact. energy: -0.160 local terms energy: -111.891498 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -334.416614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.416614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.416614 (E_RNA) where: Base-Base interactions energy: -229.962 where: short stacking energy: -94.353 Base-Backbone interact. energy: -1.565 local terms energy: -102.889198 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -22.917 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -339.592486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.592486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.592486 (E_RNA) where: Base-Base interactions energy: -231.195 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.089 local terms energy: -108.307917 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -338.216342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.216342 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -102.997 Base-Backbone interact. energy: -0.007 local terms energy: -108.350244 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -331.182702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.182702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.182702 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -99.846 Base-Backbone interact. energy: -0.094 local terms energy: -100.703847 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -251.768768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.768768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.768768 (E_RNA) where: Base-Base interactions energy: -167.100 where: short stacking energy: -88.816 Base-Backbone interact. energy: -0.124 local terms energy: -84.545654 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -12.449 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -231.708535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.708535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.708535 (E_RNA) where: Base-Base interactions energy: -149.913 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.663 local terms energy: -81.132648 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -5.657 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: 311 Temperature: 1.300000 Total energy: -155.667864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.667864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.667864 (E_RNA) where: Base-Base interactions energy: -86.254 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.102 local terms energy: -69.311647 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -117.946038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.946038 (E_RNA) where: Base-Base interactions energy: -57.774 where: short stacking energy: -50.607 Base-Backbone interact. energy: 1.216 local terms energy: -61.388239 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -390.769518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769518 (E_RNA) where: Base-Base interactions energy: -274.030 where: short stacking energy: -108.038 Base-Backbone interact. energy: -0.519 local terms energy: -116.221010 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -19.149 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -356.080178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.080178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.080178 (E_RNA) where: Base-Base interactions energy: -241.184 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.440 local terms energy: -114.455712 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -353.982080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.982080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.982080 (E_RNA) where: Base-Base interactions energy: -242.001 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.469 local terms energy: -111.512741 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -337.319268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319268 (E_RNA) where: Base-Base interactions energy: -228.744 where: short stacking energy: -98.516 Base-Backbone interact. energy: 0.270 local terms energy: -108.845201 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -335.653964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.653964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.653964 (E_RNA) where: Base-Base interactions energy: -228.713 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.199 local terms energy: -106.741372 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -312.313930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.313930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.313930 (E_RNA) where: Base-Base interactions energy: -209.279 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.794 local terms energy: -102.240899 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -23.519 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -251.497761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.497761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.497761 (E_RNA) where: Base-Base interactions energy: -169.340 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.231 local terms energy: -81.926067 where: bonds (distance) C4'-P energy: -6.639 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -15.788 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -223.068642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.068642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.068642 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -67.576 Base-Backbone interact. energy: -0.175 local terms energy: -95.438139 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -167.855853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.855853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.855853 (E_RNA) where: Base-Base interactions energy: -93.806 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.776 local terms energy: -73.273787 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -119.646958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.646958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.646958 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -48.750 Base-Backbone interact. energy: 3.237 local terms energy: -70.142270 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -391.966883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.966883 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.242 local terms energy: -124.154266 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -362.774545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774545 (E_RNA) where: Base-Base interactions energy: -243.641 where: short stacking energy: -113.881 Base-Backbone interact. energy: -1.002 local terms energy: -118.131926 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -346.402560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.402560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.402560 (E_RNA) where: Base-Base interactions energy: -241.343 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.051 local terms energy: -105.008041 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -338.514837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.514837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.514837 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.134 local terms energy: -110.276495 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -337.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.081189 (E_RNA) where: Base-Base interactions energy: -231.899 where: short stacking energy: -108.715 Base-Backbone interact. energy: -1.634 local terms energy: -103.548748 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -271.631964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.631964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.631964 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.107 local terms energy: -109.999262 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -13.987 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -307.640855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.640855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.640855 (E_RNA) where: Base-Base interactions energy: -214.761 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.253 local terms energy: -92.626870 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -191.688344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.688344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.688344 (E_RNA) where: Base-Base interactions energy: -113.317 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.040 local terms energy: -78.330787 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -8.509 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: 313 Temperature: 1.300000 Total energy: -158.109529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.109529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.109529 (E_RNA) where: Base-Base interactions energy: -91.336 where: short stacking energy: -42.298 Base-Backbone interact. energy: 0.114 local terms energy: -66.887021 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -6.287 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -101.719325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.719325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.719325 (E_RNA) where: Base-Base interactions energy: -36.815 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.266 local terms energy: -64.637589 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: 1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -391.998905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.998905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.998905 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.210 local terms energy: -121.522404 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -359.165331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.165331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.165331 (E_RNA) where: Base-Base interactions energy: -232.852 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.608 local terms energy: -125.704984 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -362.499000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.499000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.499000 (E_RNA) where: Base-Base interactions energy: -254.776 where: short stacking energy: -111.558 Base-Backbone interact. energy: 0.875 local terms energy: -108.597587 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -33.775 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -351.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.534141 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.064 local terms energy: -105.342897 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -332.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.426806 (E_RNA) where: Base-Base interactions energy: -222.753 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.393 local terms energy: -109.280683 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -269.822631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.822631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.822631 (E_RNA) where: Base-Base interactions energy: -173.138 where: short stacking energy: -90.466 Base-Backbone interact. energy: -0.261 local terms energy: -96.424007 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -293.404754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.404754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.404754 (E_RNA) where: Base-Base interactions energy: -193.857 where: short stacking energy: -75.410 Base-Backbone interact. energy: 1.785 local terms energy: -101.333040 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -18.881 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -182.978948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.978948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.978948 (E_RNA) where: Base-Base interactions energy: -117.975 where: short stacking energy: -47.039 Base-Backbone interact. energy: -0.462 local terms energy: -64.541541 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: 1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -179.301702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.301702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.301702 (E_RNA) where: Base-Base interactions energy: -101.140 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.213 local terms energy: -77.948753 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -115.163082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.163082 (E_RNA) where: Base-Base interactions energy: -44.610 where: short stacking energy: -44.610 Base-Backbone interact. energy: -0.141 local terms energy: -70.412337 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -3.383 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: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -387.606190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.606190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606190 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -106.165 Base-Backbone interact. energy: -0.333 local terms energy: -124.634385 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -363.675850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.675850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.675850 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.453 local terms energy: -120.815401 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -30.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -339.363334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.363334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.363334 (E_RNA) where: Base-Base interactions energy: -218.810 where: short stacking energy: -102.804 Base-Backbone interact. energy: -1.364 local terms energy: -119.188758 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -336.434069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.434069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.434069 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.448 local terms energy: -110.603351 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -339.235790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.235790 (E_RNA) where: Base-Base interactions energy: -245.513 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.593 local terms energy: -93.129612 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -305.075271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.075271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.075271 (E_RNA) where: Base-Base interactions energy: -203.661 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.347 local terms energy: -101.067661 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -264.268801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.268801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.268801 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.018 local terms energy: -103.011871 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -209.599817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.599817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599817 (E_RNA) where: Base-Base interactions energy: -119.947 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.306 local terms energy: -89.346357 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -11.674 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -207.087413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.087413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.087413 (E_RNA) where: Base-Base interactions energy: -125.929 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.673 local terms energy: -80.484710 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -121.065064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.065064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.065064 (E_RNA) where: Base-Base interactions energy: -54.051 where: short stacking energy: -40.427 Base-Backbone interact. energy: 0.491 local terms energy: -67.504784 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -374.641356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.641356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.641356 (E_RNA) where: Base-Base interactions energy: -256.030 where: short stacking energy: -115.716 Base-Backbone interact. energy: -0.378 local terms energy: -118.232850 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -382.728623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.728623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.728623 (E_RNA) where: Base-Base interactions energy: -266.954 where: short stacking energy: -100.551 Base-Backbone interact. energy: -0.839 local terms energy: -114.936233 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -352.643660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.643660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.643660 (E_RNA) where: Base-Base interactions energy: -227.440 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.084 local terms energy: -125.119972 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -326.974724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.974724 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -103.595 Base-Backbone interact. energy: -0.498 local terms energy: -91.773956 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -318.989126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.989126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.989126 (E_RNA) where: Base-Base interactions energy: -210.035 where: short stacking energy: -98.756 Base-Backbone interact. energy: -0.128 local terms energy: -108.825894 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -341.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856792 (E_RNA) where: Base-Base interactions energy: -245.377 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.445 local terms energy: -96.035382 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -260.387264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.387264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.387264 (E_RNA) where: Base-Base interactions energy: -160.962 where: short stacking energy: -76.399 Base-Backbone interact. energy: 0.716 local terms energy: -100.141208 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -18.943 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: 316 Temperature: 1.250000 Total energy: -221.693897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.693897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.693897 (E_RNA) where: Base-Base interactions energy: -135.789 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.236 local terms energy: -85.668371 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -11.881 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -205.530488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.530488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.530488 (E_RNA) where: Base-Base interactions energy: -123.194 where: short stacking energy: -59.787 Base-Backbone interact. energy: -0.765 local terms energy: -81.571474 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -14.087 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -110.211247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.211247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.211247 (E_RNA) where: Base-Base interactions energy: -49.267 where: short stacking energy: -44.711 Base-Backbone interact. energy: -0.094 local terms energy: -60.849616 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -2.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -376.753607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.753607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753607 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -119.876 Base-Backbone interact. energy: -1.422 local terms energy: -123.365046 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -33.628 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -378.535211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.535211 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.305 local terms energy: -114.812024 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -347.054741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.054741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.054741 (E_RNA) where: Base-Base interactions energy: -227.704 where: short stacking energy: -101.186 Base-Backbone interact. energy: -1.767 local terms energy: -117.583812 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -335.637902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.637902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.637902 (E_RNA) where: Base-Base interactions energy: -220.395 where: short stacking energy: -99.817 Base-Backbone interact. energy: 0.913 local terms energy: -116.156537 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.806 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -322.518671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.518671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.518671 (E_RNA) where: Base-Base interactions energy: -224.465 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.169 local terms energy: -97.884450 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -274.064457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.064457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.064457 (E_RNA) where: Base-Base interactions energy: -165.128 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.638 local terms energy: -108.298790 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -320.447999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.447999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.447999 (E_RNA) where: Base-Base interactions energy: -217.349 where: short stacking energy: -92.091 Base-Backbone interact. energy: -0.526 local terms energy: -102.572876 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -210.586427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586427 (E_RNA) where: Base-Base interactions energy: -121.771 where: short stacking energy: -63.800 Base-Backbone interact. energy: -0.102 local terms energy: -88.713539 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -13.717 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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -155.805696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.805696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.805696 (E_RNA) where: Base-Base interactions energy: -84.454 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.535 local terms energy: -70.817286 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -9.259 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: 317 Temperature: 1.350000 Total energy: -124.892604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.892604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.892604 (E_RNA) where: Base-Base interactions energy: -53.411 where: short stacking energy: -50.197 Base-Backbone interact. energy: 1.481 local terms energy: -72.962433 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -390.939478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.939478 (E_RNA) where: Base-Base interactions energy: -272.017 where: short stacking energy: -109.588 Base-Backbone interact. energy: -0.210 local terms energy: -118.713068 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -33.310 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: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -368.465285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465285 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -113.589 Base-Backbone interact. energy: -1.922 local terms energy: -116.605213 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -350.439142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.439142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.439142 (E_RNA) where: Base-Base interactions energy: -238.675 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.115 local terms energy: -111.649379 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -343.130233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.130233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.130233 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.561 local terms energy: -117.726313 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -328.441001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.441001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.441001 (E_RNA) where: Base-Base interactions energy: -218.664 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.292 local terms energy: -109.485609 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -271.891226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.891226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.891226 (E_RNA) where: Base-Base interactions energy: -169.879 where: short stacking energy: -86.387 Base-Backbone interact. energy: 0.604 local terms energy: -102.615921 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.712 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -325.776468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776468 (E_RNA) where: Base-Base interactions energy: -225.334 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.240 local terms energy: -100.202234 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -256.066196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.066196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.066196 (E_RNA) where: Base-Base interactions energy: -167.135 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.258 local terms energy: -88.672842 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -14.066 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -125.934117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.934117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.934117 (E_RNA) where: Base-Base interactions energy: -71.008 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.148 local terms energy: -54.778379 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -9.514 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -147.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.715274 (E_RNA) where: Base-Base interactions energy: -87.878 where: short stacking energy: -54.372 Base-Backbone interact. energy: -0.228 local terms energy: -59.609030 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -371.343988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.343988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.343988 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -102.048 Base-Backbone interact. energy: -1.366 local terms energy: -108.401334 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -354.434459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.434459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.434459 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.042 local terms energy: -124.032354 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -21.105 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -361.191814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.191814 (E_RNA) where: Base-Base interactions energy: -250.131 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.086 local terms energy: -110.975293 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -356.840650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.840650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.840650 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -108.180 Base-Backbone interact. energy: -1.290 local terms energy: -119.602487 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -325.684022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.684022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.684022 (E_RNA) where: Base-Base interactions energy: -214.514 where: short stacking energy: -100.582 Base-Backbone interact. energy: -0.335 local terms energy: -110.835881 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -24.230 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -337.119901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.119901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.119901 (E_RNA) where: Base-Base interactions energy: -235.999 where: short stacking energy: -91.981 Base-Backbone interact. energy: 0.477 local terms energy: -101.597986 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -253.776178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.776178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.776178 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.166 local terms energy: -91.040315 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -281.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.341688 (E_RNA) where: Base-Base interactions energy: -197.801 where: short stacking energy: -73.534 Base-Backbone interact. energy: -0.407 local terms energy: -83.133692 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -16.958 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -119.674902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.674902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.674902 (E_RNA) where: Base-Base interactions energy: -48.715 where: short stacking energy: -38.755 Base-Backbone interact. energy: -0.311 local terms energy: -70.648404 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -112.590060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590060 (E_RNA) where: Base-Base interactions energy: -46.309 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.786 local terms energy: -65.495136 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -379.042554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.042554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042554 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -99.935 Base-Backbone interact. energy: 0.979 local terms energy: -118.469987 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -354.148110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.148110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.148110 (E_RNA) where: Base-Base interactions energy: -243.952 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.245 local terms energy: -109.951093 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -360.205159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.205159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.205159 (E_RNA) where: Base-Base interactions energy: -242.528 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.782 local terms energy: -116.895746 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -337.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.955183 (E_RNA) where: Base-Base interactions energy: -226.255 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.107 local terms energy: -111.593145 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -19.136 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -342.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.181156 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.117 local terms energy: -103.064409 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -335.028259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.028259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.028259 (E_RNA) where: Base-Base interactions energy: -219.452 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.310 local terms energy: -115.266687 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -12.595 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: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -299.377847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.377847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.377847 (E_RNA) where: Base-Base interactions energy: -219.150 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.426 local terms energy: -79.800924 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -14.388 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -250.815601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.815601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.815601 (E_RNA) where: Base-Base interactions energy: -151.336 where: short stacking energy: -67.364 Base-Backbone interact. energy: -1.043 local terms energy: -98.436259 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -21.051 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -116.505133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.505133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.505133 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.079 local terms energy: -74.240933 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -107.482162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.482162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.482162 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -41.612 Base-Backbone interact. energy: -0.431 local terms energy: -41.238932 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -377.604439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.604439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.604439 (E_RNA) where: Base-Base interactions energy: -258.018 where: short stacking energy: -108.176 Base-Backbone interact. energy: 0.238 local terms energy: -119.825049 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -29.675 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: 321 Temperature: 0.950000 Total energy: -369.020627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020627 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -118.618 Base-Backbone interact. energy: -0.260 local terms energy: -116.402613 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -20.558 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -342.583544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.583544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.583544 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.024 local terms energy: -111.445327 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.385 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -346.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.678009 (E_RNA) where: Base-Base interactions energy: -243.071 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.397 local terms energy: -103.209739 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -332.523976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523976 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.203 local terms energy: -109.637785 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -332.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.251312 (E_RNA) where: Base-Base interactions energy: -220.459 where: short stacking energy: -102.657 Base-Backbone interact. energy: -0.037 local terms energy: -111.755443 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -299.403552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.403552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.403552 (E_RNA) where: Base-Base interactions energy: -206.444 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.405 local terms energy: -92.554431 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -247.579738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.579738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.579738 (E_RNA) where: Base-Base interactions energy: -155.228 where: short stacking energy: -64.824 Base-Backbone interact. energy: -0.918 local terms energy: -91.433718 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -140.007859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.007859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.007859 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.112 local terms energy: -69.333062 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -113.213474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.213474 (E_RNA) where: Base-Base interactions energy: -35.851 where: short stacking energy: -35.738 Base-Backbone interact. energy: -0.366 local terms energy: -76.997249 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -2.402 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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -379.654075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.654075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654075 (E_RNA) where: Base-Base interactions energy: -264.877 where: short stacking energy: -100.660 Base-Backbone interact. energy: -0.514 local terms energy: -114.263099 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -368.081290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.081290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.081290 (E_RNA) where: Base-Base interactions energy: -250.609 where: short stacking energy: -121.885 Base-Backbone interact. energy: -0.279 local terms energy: -117.192378 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -11.415 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -361.638837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.638837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.638837 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.139 local terms energy: -113.540984 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -352.173231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.173231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.173231 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -110.319 Base-Backbone interact. energy: 0.207 local terms energy: -110.693423 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -31.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -343.041127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.041127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.041127 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.085 local terms energy: -117.963268 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -308.579785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.579785 (E_RNA) where: Base-Base interactions energy: -204.470 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.435 local terms energy: -103.674760 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.260 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -307.296043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.296043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.296043 (E_RNA) where: Base-Base interactions energy: -216.595 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.157 local terms energy: -90.544374 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -252.159086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.159086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.159086 (E_RNA) where: Base-Base interactions energy: -159.713 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.657 local terms energy: -91.788632 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -137.096529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.096529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.096529 (E_RNA) where: Base-Base interactions energy: -63.311 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.813 local terms energy: -72.973042 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -112.352386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.352386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.352386 (E_RNA) where: Base-Base interactions energy: -38.240 where: short stacking energy: -38.240 Base-Backbone interact. energy: -0.294 local terms energy: -73.818875 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -381.016168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.016168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.016168 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -105.597 Base-Backbone interact. energy: -1.076 local terms energy: -118.571752 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -362.130067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130067 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.349 local terms energy: -105.254821 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -15.848 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -356.698998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.698998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.698998 (E_RNA) where: Base-Base interactions energy: -235.785 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.470 local terms energy: -120.443982 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -32.887 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -344.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.196487 (E_RNA) where: Base-Base interactions energy: -222.817 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.170 local terms energy: -121.209562 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -17.897 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -324.880143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.880143 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.025 local terms energy: -113.397023 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -318.449158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.449158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.449158 (E_RNA) where: Base-Base interactions energy: -213.240 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.004 local terms energy: -105.205904 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -19.779 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -307.395557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.395557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.395557 (E_RNA) where: Base-Base interactions energy: -209.098 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.591 local terms energy: -97.706830 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -233.004128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.004128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.004128 (E_RNA) where: Base-Base interactions energy: -151.266 where: short stacking energy: -66.869 Base-Backbone interact. energy: 1.759 local terms energy: -83.497189 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -175.741473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.741473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.741473 (E_RNA) where: Base-Base interactions energy: -102.514 where: short stacking energy: -57.333 Base-Backbone interact. energy: -1.119 local terms energy: -72.108534 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -114.738624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.738624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.738624 (E_RNA) where: Base-Base interactions energy: -42.644 where: short stacking energy: -42.644 Base-Backbone interact. energy: -0.179 local terms energy: -71.915485 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -368.792744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.792744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792744 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.235 local terms energy: -109.097548 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.775 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: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -375.112569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.112569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.112569 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -99.775 Base-Backbone interact. energy: 0.503 local terms energy: -112.825085 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -368.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.050818 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.103 local terms energy: -120.401438 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -331.674298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.674298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.674298 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.197 local terms energy: -103.843874 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -315.505383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.505383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.505383 (E_RNA) where: Base-Base interactions energy: -207.676 where: short stacking energy: -88.328 Base-Backbone interact. energy: -1.108 local terms energy: -106.720905 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.370 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -317.672777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672777 (E_RNA) where: Base-Base interactions energy: -215.802 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.744 local terms energy: -101.126202 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -336.489197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.489197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.489197 (E_RNA) where: Base-Base interactions energy: -242.831 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.845 local terms energy: -92.813335 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -217.629072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.629072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.629072 (E_RNA) where: Base-Base interactions energy: -134.919 where: short stacking energy: -61.254 Base-Backbone interact. energy: -0.557 local terms energy: -82.153537 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -159.648595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.648595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.648595 (E_RNA) where: Base-Base interactions energy: -94.981 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.465 local terms energy: -64.202382 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -0.257 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: 324 Temperature: 1.350000 Total energy: -107.610735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.610735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.610735 (E_RNA) where: Base-Base interactions energy: -32.408 where: short stacking energy: -30.614 Base-Backbone interact. energy: -0.526 local terms energy: -74.676586 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -3.351 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -379.237879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.237879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.237879 (E_RNA) where: Base-Base interactions energy: -263.901 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.172 local terms energy: -115.164991 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -370.964715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.964715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.964715 (E_RNA) where: Base-Base interactions energy: -239.988 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.942 local terms energy: -130.034535 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -34.934 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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -364.578794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.578794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.578794 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.121 local terms energy: -115.252723 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -344.640415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.640415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.640415 (E_RNA) where: Base-Base interactions energy: -226.021 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.093 local terms energy: -118.526939 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -32.160 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -309.298114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.298114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.298114 (E_RNA) where: Base-Base interactions energy: -206.337 where: short stacking energy: -88.261 Base-Backbone interact. energy: -0.261 local terms energy: -102.700634 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.165 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -329.938381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.938381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.938381 (E_RNA) where: Base-Base interactions energy: -237.881 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.107 local terms energy: -91.950120 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -14.779 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -313.335219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.335219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.335219 (E_RNA) where: Base-Base interactions energy: -218.267 where: short stacking energy: -97.410 Base-Backbone interact. energy: -0.341 local terms energy: -94.726868 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -193.351550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.351550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.351550 (E_RNA) where: Base-Base interactions energy: -110.875 where: short stacking energy: -56.742 Base-Backbone interact. energy: -0.404 local terms energy: -82.071835 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -195.737458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.737458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.737458 (E_RNA) where: Base-Base interactions energy: -121.143 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.388 local terms energy: -74.206833 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -12.819 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -110.002273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.002273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.002273 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -40.548 Base-Backbone interact. energy: -1.496 local terms energy: -63.697755 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.648 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -372.971318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971318 (E_RNA) where: Base-Base interactions energy: -253.719 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.131 local terms energy: -119.121116 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -360.565046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.565046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565046 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.427 local terms energy: -108.637400 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -367.256453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.256453 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.642 local terms energy: -118.428127 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -334.476347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.476347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.476347 (E_RNA) where: Base-Base interactions energy: -221.164 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.233 local terms energy: -113.079857 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -359.563723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.563723 (E_RNA) where: Base-Base interactions energy: -247.855 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.686 local terms energy: -111.022922 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -28.524 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: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -327.915805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.915805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.915805 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.391 local terms energy: -95.895426 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -289.397598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.397598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.397598 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.034 local terms energy: -80.984093 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -21.444 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -201.645977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.645977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.645977 (E_RNA) where: Base-Base interactions energy: -115.398 where: short stacking energy: -60.001 Base-Backbone interact. energy: -0.102 local terms energy: -86.146165 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -111.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.566493 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -39.498 Base-Backbone interact. energy: 1.336 local terms energy: -70.327996 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -5.624 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -207.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.848223 (E_RNA) where: Base-Base interactions energy: -130.626 where: short stacking energy: -64.209 Base-Backbone interact. energy: -0.229 local terms energy: -76.992454 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -11.247 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -370.419784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.419784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.419784 (E_RNA) where: Base-Base interactions energy: -260.196 where: short stacking energy: -114.602 Base-Backbone interact. energy: -0.360 local terms energy: -109.863745 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -375.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.771109 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -108.355 Base-Backbone interact. energy: -0.432 local terms energy: -114.123677 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -356.271079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.271079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.271079 (E_RNA) where: Base-Base interactions energy: -250.705 where: short stacking energy: -93.962 Base-Backbone interact. energy: -1.412 local terms energy: -104.153709 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -336.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.531697 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.332 local terms energy: -103.357838 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -15.612 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -330.635325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.635325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.635325 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.436 local terms energy: -100.612653 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -337.135370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.135370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.135370 (E_RNA) where: Base-Base interactions energy: -230.758 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.004 local terms energy: -106.373509 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -258.169997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.169997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.169997 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -76.423 Base-Backbone interact. energy: 0.173 local terms energy: -94.450954 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.040 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -121.269841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.269841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.269841 (E_RNA) where: Base-Base interactions energy: -60.217 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.330 local terms energy: -60.723369 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -183.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.134398 (E_RNA) where: Base-Base interactions energy: -114.653 where: short stacking energy: -63.403 Base-Backbone interact. energy: 0.236 local terms energy: -68.717747 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -6.290 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: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -240.403737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.403737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.403737 (E_RNA) where: Base-Base interactions energy: -160.414 where: short stacking energy: -74.012 Base-Backbone interact. energy: -1.149 local terms energy: -78.841513 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -17.746 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -375.262813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.262813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.262813 (E_RNA) where: Base-Base interactions energy: -253.507 where: short stacking energy: -115.025 Base-Backbone interact. energy: -2.570 local terms energy: -119.184925 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -375.977174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.977174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.977174 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.244 local terms energy: -110.420646 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -363.487727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.487727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.487727 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.270 local terms energy: -119.930616 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -362.178076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.178076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.178076 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.104 local terms energy: -108.495730 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -14.570 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -336.159931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.159931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.159931 (E_RNA) where: Base-Base interactions energy: -222.148 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.733 local terms energy: -113.278718 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -317.798498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.798498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.798498 (E_RNA) where: Base-Base interactions energy: -212.916 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.141 local terms energy: -104.740978 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -261.668322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.668322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.668322 (E_RNA) where: Base-Base interactions energy: -168.525 where: short stacking energy: -77.499 Base-Backbone interact. energy: 2.783 local terms energy: -95.926120 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -18.811 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: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -128.506903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.506903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.506903 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.044 local terms energy: -74.107832 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -248.827553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.827553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.827553 (E_RNA) where: Base-Base interactions energy: -153.729 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.332 local terms energy: -94.766536 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -162.539208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.539208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.539208 (E_RNA) where: Base-Base interactions energy: -86.294 where: short stacking energy: -48.833 Base-Backbone interact. energy: -0.156 local terms energy: -76.089478 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -374.820290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.820290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.820290 (E_RNA) where: Base-Base interactions energy: -255.848 where: short stacking energy: -121.066 Base-Backbone interact. energy: 1.861 local terms energy: -120.833892 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -375.696323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696323 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.518 local terms energy: -113.023423 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -350.755782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755782 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.957 local terms energy: -115.167024 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -330.184815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.184815 (E_RNA) where: Base-Base interactions energy: -224.674 where: short stacking energy: -96.761 Base-Backbone interact. energy: -0.199 local terms energy: -105.311343 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -340.046713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.046713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.046713 (E_RNA) where: Base-Base interactions energy: -243.647 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.054 local terms energy: -96.346259 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -318.257790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.257790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.257790 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -94.034 Base-Backbone interact. energy: 0.349 local terms energy: -89.966393 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -265.497551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.497551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.497551 (E_RNA) where: Base-Base interactions energy: -164.740 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.197 local terms energy: -100.561300 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -16.817 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -243.326031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.326031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.326031 (E_RNA) where: Base-Base interactions energy: -166.343 where: short stacking energy: -81.307 Base-Backbone interact. energy: 1.564 local terms energy: -78.547302 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -15.435 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -147.779912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.779912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.779912 (E_RNA) where: Base-Base interactions energy: -68.210 where: short stacking energy: -44.932 Base-Backbone interact. energy: 1.173 local terms energy: -80.743289 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -2.124 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -253.347919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.347919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.347919 (E_RNA) where: Base-Base interactions energy: -168.203 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.167 local terms energy: -84.977500 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -17.613 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -374.384105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.384105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.384105 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.722 local terms energy: -112.872434 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -359.169004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.169004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.169004 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.293 local terms energy: -123.443066 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -31.321 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: 330 Temperature: 1.000000 Total energy: -350.243881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243881 (E_RNA) where: Base-Base interactions energy: -244.480 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.343 local terms energy: -105.421017 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -11.395 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: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -339.760599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.760599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.760599 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.400 local terms energy: -107.294788 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -356.025996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.025996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.025996 (E_RNA) where: Base-Base interactions energy: -241.375 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.143 local terms energy: -114.508351 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -27.656 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: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -324.176660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.176660 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -91.411 Base-Backbone interact. energy: 0.101 local terms energy: -110.441474 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -26.141 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -280.004399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.004399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.004399 (E_RNA) where: Base-Base interactions energy: -177.205 where: short stacking energy: -83.493 Base-Backbone interact. energy: 0.538 local terms energy: -103.338176 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -236.282229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.282229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.282229 (E_RNA) where: Base-Base interactions energy: -145.174 where: short stacking energy: -59.411 Base-Backbone interact. energy: 0.660 local terms energy: -91.768507 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -9.294 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -250.226161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.226161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.226161 (E_RNA) where: Base-Base interactions energy: -169.767 where: short stacking energy: -71.593 Base-Backbone interact. energy: 1.148 local terms energy: -81.606534 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -111.117257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.117257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.117257 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -40.085 Base-Backbone interact. energy: 0.885 local terms energy: -68.639477 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -375.844189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.844189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.844189 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.254 local terms energy: -115.431582 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -348.769653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769653 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.377 local terms energy: -110.581675 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -358.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.874924 (E_RNA) where: Base-Base interactions energy: -246.511 where: short stacking energy: -118.496 Base-Backbone interact. energy: -0.059 local terms energy: -112.304594 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -354.514638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.514638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.514638 (E_RNA) where: Base-Base interactions energy: -251.069 where: short stacking energy: -97.732 Base-Backbone interact. energy: -0.171 local terms energy: -103.273974 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -342.172869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172869 (E_RNA) where: Base-Base interactions energy: -228.045 where: short stacking energy: -100.705 Base-Backbone interact. energy: -1.153 local terms energy: -112.974734 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -32.059 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: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -322.693946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.693946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693946 (E_RNA) where: Base-Base interactions energy: -213.107 where: short stacking energy: -88.511 Base-Backbone interact. energy: -0.195 local terms energy: -109.391573 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -15.897 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -279.683522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.683522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.683522 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.164 local terms energy: -92.536231 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -289.285330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.285330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.285330 (E_RNA) where: Base-Base interactions energy: -185.464 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.329 local terms energy: -103.492828 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -16.800 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -241.091125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.091125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.091125 (E_RNA) where: Base-Base interactions energy: -151.914 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.228 local terms energy: -88.948442 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -107.267784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.267784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.267784 (E_RNA) where: Base-Base interactions energy: -41.591 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.162 local terms energy: -65.514471 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: 0.877 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -368.159308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.159308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.159308 (E_RNA) where: Base-Base interactions energy: -257.474 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.408 local terms energy: -110.276951 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -371.903085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.903085 (E_RNA) where: Base-Base interactions energy: -252.723 where: short stacking energy: -100.708 Base-Backbone interact. energy: -0.932 local terms energy: -118.247905 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -32.791 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -352.882891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.882891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.882891 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -102.054 Base-Backbone interact. energy: -0.587 local terms energy: -107.895902 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -21.750 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: 332 Temperature: 1.050000 Total energy: -346.870533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.870533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.870533 (E_RNA) where: Base-Base interactions energy: -228.283 where: short stacking energy: -108.934 Base-Backbone interact. energy: -0.045 local terms energy: -118.541997 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.595 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -338.356638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.356638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.356638 (E_RNA) where: Base-Base interactions energy: -227.137 where: short stacking energy: -91.920 Base-Backbone interact. energy: -0.248 local terms energy: -110.971595 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -314.211334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211334 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.042 local terms energy: -96.745738 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -312.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.237159 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.193 local terms energy: -96.219910 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -273.073071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.073071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.073071 (E_RNA) where: Base-Base interactions energy: -174.858 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.271 local terms energy: -97.944171 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -228.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.697547 (E_RNA) where: Base-Base interactions energy: -144.290 where: short stacking energy: -56.043 Base-Backbone interact. energy: -0.602 local terms energy: -83.805216 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -11.537 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -114.751671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.751671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.751671 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -41.464 Base-Backbone interact. energy: -0.163 local terms energy: -62.015198 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -357.927821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.927821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927821 (E_RNA) where: Base-Base interactions energy: -244.787 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.150 local terms energy: -112.990695 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -19.020 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: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -355.218242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.218242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218242 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.166 local terms energy: -114.759982 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -359.450471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.450471 (E_RNA) where: Base-Base interactions energy: -250.388 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.046 local terms energy: -109.015550 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -327.199557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.199557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199557 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -90.566 Base-Backbone interact. energy: 0.437 local terms energy: -106.759763 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -319.147471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.147471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.147471 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.232 local terms energy: -101.344113 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -18.590 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -316.204322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.204322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204322 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.292 local terms energy: -101.997176 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -307.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.483707 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.172 local terms energy: -94.527961 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -10.886 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: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -263.772284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.772284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.772284 (E_RNA) where: Base-Base interactions energy: -168.630 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.228 local terms energy: -94.914456 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -243.189450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.189450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.189450 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.372 local terms energy: -86.846750 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -118.763596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.763596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.763596 (E_RNA) where: Base-Base interactions energy: -44.275 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.287 local terms energy: -74.201261 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -9.967 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -370.694455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.694455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.694455 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -102.403 Base-Backbone interact. energy: -0.835 local terms energy: -117.701853 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -25.213 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -362.893612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893612 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.254 local terms energy: -114.451305 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -353.641351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.641351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.641351 (E_RNA) where: Base-Base interactions energy: -232.637 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.130 local terms energy: -120.874285 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -353.674630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674630 (E_RNA) where: Base-Base interactions energy: -247.709 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.166 local terms energy: -105.799483 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -313.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.730910 (E_RNA) where: Base-Base interactions energy: -206.639 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.398 local terms energy: -106.693946 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -322.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.235661 (E_RNA) where: Base-Base interactions energy: -216.193 where: short stacking energy: -93.242 Base-Backbone interact. energy: 2.267 local terms energy: -108.309719 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.707 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: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -303.895371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.895371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895371 (E_RNA) where: Base-Base interactions energy: -211.927 where: short stacking energy: -84.755 Base-Backbone interact. energy: -1.508 local terms energy: -90.459793 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -257.226974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.226974 (E_RNA) where: Base-Base interactions energy: -166.692 where: short stacking energy: -78.849 Base-Backbone interact. energy: 0.027 local terms energy: -90.562261 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -239.904248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.904248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.904248 (E_RNA) where: Base-Base interactions energy: -159.037 where: short stacking energy: -64.951 Base-Backbone interact. energy: 0.606 local terms energy: -81.473093 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -18.906 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -115.931295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.931295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931295 (E_RNA) where: Base-Base interactions energy: -46.811 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.433 local terms energy: -68.687921 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -360.885699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.885699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.885699 (E_RNA) where: Base-Base interactions energy: -241.732 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.284 local terms energy: -118.869188 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -365.496951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.496951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.496951 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -103.811 Base-Backbone interact. energy: -0.248 local terms energy: -108.115888 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -340.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.679813 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -94.466 Base-Backbone interact. energy: 1.253 local terms energy: -113.660583 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -336.033908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.033908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.033908 (E_RNA) where: Base-Base interactions energy: -228.745 where: short stacking energy: -104.596 Base-Backbone interact. energy: -0.432 local terms energy: -106.856683 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.109 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: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -348.172054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.172054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.172054 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.007 local terms energy: -104.399127 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -310.114488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.114488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.114488 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.135 local terms energy: -107.090709 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -20.030 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: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -287.571125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.571125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.571125 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -83.460 Base-Backbone interact. energy: -0.079 local terms energy: -102.351575 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -268.042518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.042518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.042518 (E_RNA) where: Base-Base interactions energy: -180.412 where: short stacking energy: -78.837 Base-Backbone interact. energy: 0.322 local terms energy: -87.952224 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -238.762269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.762269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.762269 (E_RNA) where: Base-Base interactions energy: -160.141 where: short stacking energy: -75.610 Base-Backbone interact. energy: -1.054 local terms energy: -77.566975 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -135.235152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.235152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.235152 (E_RNA) where: Base-Base interactions energy: -66.173 where: short stacking energy: -66.173 Base-Backbone interact. energy: -0.077 local terms energy: -68.985365 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -9.675 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: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -365.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.556058 (E_RNA) where: Base-Base interactions energy: -246.622 where: short stacking energy: -94.857 Base-Backbone interact. energy: -0.167 local terms energy: -118.767036 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -19.889 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -361.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.391521 (E_RNA) where: Base-Base interactions energy: -254.569 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.375 local terms energy: -106.447612 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -334.174455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.174455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.174455 (E_RNA) where: Base-Base interactions energy: -227.199 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.559 local terms energy: -106.417095 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -350.168214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.168214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.168214 (E_RNA) where: Base-Base interactions energy: -233.877 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.003 local terms energy: -116.287399 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -314.230833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.230833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.230833 (E_RNA) where: Base-Base interactions energy: -206.302 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.653 local terms energy: -107.275742 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.476 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: 336 Temperature: 1.150000 Total energy: -347.300709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.300709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.300709 (E_RNA) where: Base-Base interactions energy: -240.700 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.402 local terms energy: -106.198303 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -314.629290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.629290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.629290 (E_RNA) where: Base-Base interactions energy: -216.572 where: short stacking energy: -105.993 Base-Backbone interact. energy: -0.034 local terms energy: -98.023292 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -15.889 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -271.353678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.353678 (E_RNA) where: Base-Base interactions energy: -171.618 where: short stacking energy: -82.856 Base-Backbone interact. energy: 0.277 local terms energy: -100.012481 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -238.673973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.673973 (E_RNA) where: Base-Base interactions energy: -154.945 where: short stacking energy: -71.882 Base-Backbone interact. energy: 1.326 local terms energy: -85.055087 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -114.672176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.672176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672176 (E_RNA) where: Base-Base interactions energy: -52.114 where: short stacking energy: -45.698 Base-Backbone interact. energy: -0.211 local terms energy: -62.347891 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -368.958631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.958631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958631 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.382 local terms energy: -119.397342 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -30.886 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -366.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.464464 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.139 local terms energy: -123.246790 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -343.670764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.670764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.670764 (E_RNA) where: Base-Base interactions energy: -237.747 where: short stacking energy: -103.386 Base-Backbone interact. energy: -0.132 local terms energy: -105.791112 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -328.472767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.472767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472767 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.301 local terms energy: -105.276618 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -340.282717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.282717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.282717 (E_RNA) where: Base-Base interactions energy: -219.348 where: short stacking energy: -99.282 Base-Backbone interact. energy: -0.336 local terms energy: -120.598087 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -331.373588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.373588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.373588 (E_RNA) where: Base-Base interactions energy: -230.760 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.053 local terms energy: -100.560535 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -308.884356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.884356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.884356 (E_RNA) where: Base-Base interactions energy: -212.416 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.017 local terms energy: -96.451055 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -278.305309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.305309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.305309 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.110 local terms energy: -80.051084 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -243.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.749802 (E_RNA) where: Base-Base interactions energy: -167.113 where: short stacking energy: -75.458 Base-Backbone interact. energy: -0.534 local terms energy: -76.102728 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -11.362 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -113.227391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.227391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.227391 (E_RNA) where: Base-Base interactions energy: -49.241 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.122 local terms energy: -63.864579 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -359.815462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.815462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.815462 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.045 local terms energy: -111.332267 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -16.511 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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -358.556051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.556051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.556051 (E_RNA) where: Base-Base interactions energy: -248.025 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.407 local terms energy: -110.124327 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -339.342134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.342134 (E_RNA) where: Base-Base interactions energy: -236.095 where: short stacking energy: -108.846 Base-Backbone interact. energy: -0.164 local terms energy: -103.083177 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -16.639 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: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -326.916659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.916659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.916659 (E_RNA) where: Base-Base interactions energy: -217.769 where: short stacking energy: -89.179 Base-Backbone interact. energy: -0.154 local terms energy: -108.993814 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -336.516047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.516047 (E_RNA) where: Base-Base interactions energy: -230.203 where: short stacking energy: -108.128 Base-Backbone interact. energy: -0.365 local terms energy: -105.948371 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -337.942285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.942285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.942285 (E_RNA) where: Base-Base interactions energy: -236.982 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.317 local terms energy: -100.643594 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -312.516556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.516556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.516556 (E_RNA) where: Base-Base interactions energy: -213.418 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.718 local terms energy: -98.380661 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -17.022 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -287.951734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.951734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.951734 (E_RNA) where: Base-Base interactions energy: -190.032 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.495 local terms energy: -97.424994 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.900 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -254.137722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137722 (E_RNA) where: Base-Base interactions energy: -164.229 where: short stacking energy: -73.266 Base-Backbone interact. energy: 0.276 local terms energy: -90.185091 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -15.988 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: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -107.228411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228411 (E_RNA) where: Base-Base interactions energy: -38.572 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.298 local terms energy: -68.358723 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 3.263 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: 339 Temperature: 0.900000 Total energy: -361.675348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.675348 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -104.547 Base-Backbone interact. energy: -0.392 local terms energy: -105.786547 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -23.468 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -361.628840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.628840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.628840 (E_RNA) where: Base-Base interactions energy: -250.085 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.505 local terms energy: -111.038840 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -343.840657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.840657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.840657 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.241 local terms energy: -112.114890 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -337.605344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.605344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.605344 (E_RNA) where: Base-Base interactions energy: -221.996 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.167 local terms energy: -115.442854 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -327.477126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.477126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.477126 (E_RNA) where: Base-Base interactions energy: -213.076 where: short stacking energy: -95.001 Base-Backbone interact. energy: -0.028 local terms energy: -114.372266 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -298.747328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.747328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.747328 (E_RNA) where: Base-Base interactions energy: -208.712 where: short stacking energy: -85.540 Base-Backbone interact. energy: -1.082 local terms energy: -88.953575 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -322.453283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.453283 (E_RNA) where: Base-Base interactions energy: -207.288 where: short stacking energy: -89.383 Base-Backbone interact. energy: -0.296 local terms energy: -114.869847 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -305.549249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.549249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.549249 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.047 local terms energy: -102.279978 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -261.856996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.856996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.856996 (E_RNA) where: Base-Base interactions energy: -168.667 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.543 local terms energy: -92.647119 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -125.679363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.679363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.679363 (E_RNA) where: Base-Base interactions energy: -59.747 where: short stacking energy: -56.010 Base-Backbone interact. energy: -0.033 local terms energy: -65.899681 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -368.573152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573152 (E_RNA) where: Base-Base interactions energy: -246.944 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.109 local terms energy: -121.520530 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -351.502923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.502923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.502923 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.373 local terms energy: -110.155726 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.390 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -349.923228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.923228 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.060 local terms energy: -119.022759 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -332.721157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.721157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.721157 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -98.242 Base-Backbone interact. energy: -0.057 local terms energy: -109.746100 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -29.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -325.785245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.785245 (E_RNA) where: Base-Base interactions energy: -210.844 where: short stacking energy: -96.704 Base-Backbone interact. energy: -0.303 local terms energy: -114.637939 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -19.320 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -316.549555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.549555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.549555 (E_RNA) where: Base-Base interactions energy: -220.034 where: short stacking energy: -99.473 Base-Backbone interact. energy: -0.853 local terms energy: -95.662407 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -269.104042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.104042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.104042 (E_RNA) where: Base-Base interactions energy: -176.446 where: short stacking energy: -80.967 Base-Backbone interact. energy: 1.362 local terms energy: -94.019363 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -293.162161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.162161 (E_RNA) where: Base-Base interactions energy: -199.508 where: short stacking energy: -88.673 Base-Backbone interact. energy: 0.182 local terms energy: -93.837081 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -248.808757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.808757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.808757 (E_RNA) where: Base-Base interactions energy: -159.988 where: short stacking energy: -82.016 Base-Backbone interact. energy: -0.223 local terms energy: -88.598468 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -12.312 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -120.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.773191 (E_RNA) where: Base-Base interactions energy: -42.580 where: short stacking energy: -41.774 Base-Backbone interact. energy: -0.108 local terms energy: -78.085808 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -8.445 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: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -370.166242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166242 (E_RNA) where: Base-Base interactions energy: -254.033 where: short stacking energy: -100.264 Base-Backbone interact. energy: -0.081 local terms energy: -116.051728 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -360.057325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.057325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.057325 (E_RNA) where: Base-Base interactions energy: -251.714 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.421 local terms energy: -107.922072 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -339.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491266 (E_RNA) where: Base-Base interactions energy: -234.351 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.666 local terms energy: -104.474851 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -23.632 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -337.862520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.862520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.862520 (E_RNA) where: Base-Base interactions energy: -228.610 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.074 local terms energy: -109.178682 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.653 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -336.262686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.262686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.262686 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.108 local terms energy: -107.610904 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -317.181511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.181511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.181511 (E_RNA) where: Base-Base interactions energy: -212.907 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.221 local terms energy: -104.053483 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -20.039 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: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -306.406687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.406687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.406687 (E_RNA) where: Base-Base interactions energy: -215.854 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.307 local terms energy: -90.245858 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -285.176990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.176990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.176990 (E_RNA) where: Base-Base interactions energy: -193.499 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.084 local terms energy: -91.593711 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -216.379832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.379832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.379832 (E_RNA) where: Base-Base interactions energy: -130.262 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.207 local terms energy: -85.910752 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -10.373 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: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -123.419103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.419103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.419103 (E_RNA) where: Base-Base interactions energy: -49.030 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.565 local terms energy: -73.824434 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -12.260 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -367.078015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.078015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.078015 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.336 local terms energy: -111.556619 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -363.675509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.675509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.675509 (E_RNA) where: Base-Base interactions energy: -243.504 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.274 local terms energy: -119.897562 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -341.266856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.266856 (E_RNA) where: Base-Base interactions energy: -220.932 where: short stacking energy: -94.371 Base-Backbone interact. energy: -0.379 local terms energy: -119.955655 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -349.377241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.377241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.377241 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -103.401 Base-Backbone interact. energy: -2.396 local terms energy: -110.143463 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -17.576 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -330.757242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757242 (E_RNA) where: Base-Base interactions energy: -223.353 where: short stacking energy: -99.201 Base-Backbone interact. energy: 0.461 local terms energy: -107.865993 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -319.996635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.996635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.996635 (E_RNA) where: Base-Base interactions energy: -217.391 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.676 local terms energy: -101.929861 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.611 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: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -316.930707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.930707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.930707 (E_RNA) where: Base-Base interactions energy: -207.274 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.118 local terms energy: -109.539548 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -298.304350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.304350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.304350 (E_RNA) where: Base-Base interactions energy: -205.490 where: short stacking energy: -89.767 Base-Backbone interact. energy: -0.169 local terms energy: -92.645706 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -16.900 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -241.915889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.915889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.915889 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.939 local terms energy: -98.973283 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -139.779092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.779092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.779092 (E_RNA) where: Base-Base interactions energy: -77.853 where: short stacking energy: -55.600 Base-Backbone interact. energy: -0.602 local terms energy: -61.323828 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -5.033 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -371.247924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.247924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.247924 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.753 local terms energy: -117.740410 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -346.747338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.747338 (E_RNA) where: Base-Base interactions energy: -229.147 where: short stacking energy: -108.781 Base-Backbone interact. energy: -3.006 local terms energy: -114.594782 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -348.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.852967 (E_RNA) where: Base-Base interactions energy: -239.613 where: short stacking energy: -89.374 Base-Backbone interact. energy: -0.250 local terms energy: -108.990060 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -22.488 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -329.827938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.827938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.827938 (E_RNA) where: Base-Base interactions energy: -221.844 where: short stacking energy: -97.647 Base-Backbone interact. energy: -0.163 local terms energy: -107.821069 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -14.450 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -323.366604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.366604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366604 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.660 local terms energy: -108.106808 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -23.030 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -317.778354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.778354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.778354 (E_RNA) where: Base-Base interactions energy: -214.795 where: short stacking energy: -86.327 Base-Backbone interact. energy: -0.543 local terms energy: -102.440763 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -317.377388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.377388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.377388 (E_RNA) where: Base-Base interactions energy: -212.769 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.104 local terms energy: -104.503800 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -249.778917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.778917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778917 (E_RNA) where: Base-Base interactions energy: -162.681 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.016 local terms energy: -87.082037 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -269.437812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.437812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.437812 (E_RNA) where: Base-Base interactions energy: -174.623 where: short stacking energy: -76.629 Base-Backbone interact. energy: -1.731 local terms energy: -93.084171 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -167.403237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.403237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.403237 (E_RNA) where: Base-Base interactions energy: -94.264 where: short stacking energy: -44.356 Base-Backbone interact. energy: -0.832 local terms energy: -72.307799 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -368.715355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715355 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.486 local terms energy: -112.897490 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -345.694921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.694921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.694921 (E_RNA) where: Base-Base interactions energy: -235.877 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.381 local terms energy: -109.436830 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -351.946144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946144 (E_RNA) where: Base-Base interactions energy: -246.526 where: short stacking energy: -101.717 Base-Backbone interact. energy: -0.321 local terms energy: -105.098722 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -328.978213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.978213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.978213 (E_RNA) where: Base-Base interactions energy: -223.534 where: short stacking energy: -104.698 Base-Backbone interact. energy: -3.105 local terms energy: -102.339500 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.904 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: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -322.014845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.014845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.014845 (E_RNA) where: Base-Base interactions energy: -217.246 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.532 local terms energy: -104.236748 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -21.880 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: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -316.749797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.749797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.749797 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.381 local terms energy: -98.421869 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -18.283 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -267.358269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.358269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.358269 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -91.576 Base-Backbone interact. energy: -0.008 local terms energy: -86.771761 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -4.186 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -306.622701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.622701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.622701 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -89.548 Base-Backbone interact. energy: -0.189 local terms energy: -91.809577 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -266.757705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.757705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.757705 (E_RNA) where: Base-Base interactions energy: -183.814 where: short stacking energy: -71.402 Base-Backbone interact. energy: 0.113 local terms energy: -83.057124 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -13.392 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -121.226010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.226010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.226010 (E_RNA) where: Base-Base interactions energy: -59.386 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.388 local terms energy: -61.452387 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -16.316 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -380.447850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.447850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.447850 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -111.278 Base-Backbone interact. energy: -1.058 local terms energy: -115.380951 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -360.465942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.465942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.465942 (E_RNA) where: Base-Base interactions energy: -249.698 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.424 local terms energy: -110.343802 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -24.005 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -326.848944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.848944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.848944 (E_RNA) where: Base-Base interactions energy: -221.749 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.178 local terms energy: -104.921712 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -359.170144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.170144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.170144 (E_RNA) where: Base-Base interactions energy: -241.498 where: short stacking energy: -117.017 Base-Backbone interact. energy: -0.480 local terms energy: -117.192925 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -34.624 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -324.362699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.362699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.362699 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -105.774 Base-Backbone interact. energy: -0.631 local terms energy: -105.283684 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -283.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.622994 (E_RNA) where: Base-Base interactions energy: -184.082 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.453 local terms energy: -99.087629 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -17.871 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -309.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.093902 (E_RNA) where: Base-Base interactions energy: -210.126 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.381 local terms energy: -98.587114 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -316.945201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.945201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.945201 (E_RNA) where: Base-Base interactions energy: -217.175 where: short stacking energy: -103.300 Base-Backbone interact. energy: 0.316 local terms energy: -100.085575 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -23.553 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -212.565036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.565036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.565036 (E_RNA) where: Base-Base interactions energy: -147.184 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.494 local terms energy: -64.886923 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -120.423546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.423546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.423546 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -41.001 Base-Backbone interact. energy: 0.125 local terms energy: -77.694844 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -376.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.300425 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.761 local terms energy: -113.181109 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -26.059 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -364.545517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.545517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.545517 (E_RNA) where: Base-Base interactions energy: -255.150 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.118 local terms energy: -109.277595 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -19.252 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: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -338.972250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.972250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.972250 (E_RNA) where: Base-Base interactions energy: -224.740 where: short stacking energy: -101.753 Base-Backbone interact. energy: -0.097 local terms energy: -114.135234 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -324.625690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625690 (E_RNA) where: Base-Base interactions energy: -218.021 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.119 local terms energy: -106.486250 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -23.066 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -334.576909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576909 (E_RNA) where: Base-Base interactions energy: -225.421 where: short stacking energy: -106.708 Base-Backbone interact. energy: -0.420 local terms energy: -108.735798 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -273.020349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.020349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.020349 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.027 local terms energy: -100.014187 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -313.441430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.441430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.441430 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.110 local terms energy: -97.125576 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -303.702051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.702051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.702051 (E_RNA) where: Base-Base interactions energy: -211.736 where: short stacking energy: -90.581 Base-Backbone interact. energy: -0.470 local terms energy: -91.496747 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -231.083047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.083047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.083047 (E_RNA) where: Base-Base interactions energy: -161.611 where: short stacking energy: -62.860 Base-Backbone interact. energy: 1.084 local terms energy: -70.555511 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -117.503536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.503536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.503536 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -43.250 Base-Backbone interact. energy: 0.180 local terms energy: -70.428812 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -370.805831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.805831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.805831 (E_RNA) where: Base-Base interactions energy: -261.297 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.131 local terms energy: -109.378003 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -371.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.616453 (E_RNA) where: Base-Base interactions energy: -253.156 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.437 local terms energy: -118.023751 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -344.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.732233 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.232 local terms energy: -120.665165 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -320.425014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.425014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.425014 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -93.010 Base-Backbone interact. energy: -0.788 local terms energy: -104.443170 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -313.482131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.482131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.482131 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.347 local terms energy: -100.129466 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -329.450870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.450870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.450870 (E_RNA) where: Base-Base interactions energy: -224.309 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.047 local terms energy: -105.095539 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -260.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.021099 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -75.332 Base-Backbone interact. energy: -1.538 local terms energy: -95.371406 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -14.648 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -307.935836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.935836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.935836 (E_RNA) where: Base-Base interactions energy: -216.754 where: short stacking energy: -87.981 Base-Backbone interact. energy: 0.085 local terms energy: -91.266044 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -19.265 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -191.529081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.529081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.529081 (E_RNA) where: Base-Base interactions energy: -114.945 where: short stacking energy: -51.764 Base-Backbone interact. energy: -0.233 local terms energy: -76.351387 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -114.997361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.997361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.997361 (E_RNA) where: Base-Base interactions energy: -43.071 where: short stacking energy: -43.071 Base-Backbone interact. energy: 6.399 local terms energy: -78.325488 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -18.609 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -372.274011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.274011 (E_RNA) where: Base-Base interactions energy: -256.463 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.370 local terms energy: -115.441726 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.568 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: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -356.160377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.160377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.160377 (E_RNA) where: Base-Base interactions energy: -250.599 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.575 local terms energy: -104.985896 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -342.694699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.694699 (E_RNA) where: Base-Base interactions energy: -224.833 where: short stacking energy: -99.611 Base-Backbone interact. energy: -1.083 local terms energy: -116.779171 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -336.539852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.539852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.539852 (E_RNA) where: Base-Base interactions energy: -226.929 where: short stacking energy: -97.352 Base-Backbone interact. energy: -0.244 local terms energy: -109.367186 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -338.612760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.612760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.612760 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -97.970 Base-Backbone interact. energy: -1.685 local terms energy: -109.787454 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -330.154566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.154566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.154566 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -109.804 Base-Backbone interact. energy: -0.032 local terms energy: -100.419887 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -314.373594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.373594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.373594 (E_RNA) where: Base-Base interactions energy: -214.157 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.052 local terms energy: -100.163922 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -262.240839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.240839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.240839 (E_RNA) where: Base-Base interactions energy: -174.019 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.729 local terms energy: -87.493081 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -23.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -166.720434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.720434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.720434 (E_RNA) where: Base-Base interactions energy: -96.849 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.230 local terms energy: -69.641259 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -160.288995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.288995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.288995 (E_RNA) where: Base-Base interactions energy: -84.827 where: short stacking energy: -47.046 Base-Backbone interact. energy: 2.821 local terms energy: -78.282953 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -384.505353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.505353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.505353 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -108.722 Base-Backbone interact. energy: 0.515 local terms energy: -119.137305 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -347.649281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.649281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.649281 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.186 local terms energy: -111.970689 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -351.737966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.737966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.737966 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -96.429 Base-Backbone interact. energy: -0.153 local terms energy: -111.110354 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -346.516406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.516406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.516406 (E_RNA) where: Base-Base interactions energy: -240.497 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.134 local terms energy: -105.886205 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -27.092 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -338.025762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.025762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.025762 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -98.428 Base-Backbone interact. energy: 0.152 local terms energy: -108.658587 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -25.682 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -322.910621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.910621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.910621 (E_RNA) where: Base-Base interactions energy: -207.434 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.308 local terms energy: -115.169533 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -321.788017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.788017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.788017 (E_RNA) where: Base-Base interactions energy: -224.029 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.154 local terms energy: -97.604228 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -23.955 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -264.261712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.261712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.261712 (E_RNA) where: Base-Base interactions energy: -172.311 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.171 local terms energy: -91.780257 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -152.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.266016 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.493 local terms energy: -66.478266 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -182.910607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.910607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.910607 (E_RNA) where: Base-Base interactions energy: -112.698 where: short stacking energy: -65.491 Base-Backbone interact. energy: 0.173 local terms energy: -70.385403 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -381.997790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.997790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.997790 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.048 local terms energy: -113.832885 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -14.275 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: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -342.828990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.828990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.828990 (E_RNA) where: Base-Base interactions energy: -225.198 where: short stacking energy: -98.601 Base-Backbone interact. energy: 0.459 local terms energy: -118.090550 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -16.938 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -357.357978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.357978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.357978 (E_RNA) where: Base-Base interactions energy: -242.150 where: short stacking energy: -95.493 Base-Backbone interact. energy: -1.516 local terms energy: -113.692695 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -17.911 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: 350 Temperature: 1.050000 Total energy: -341.503821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.503821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.503821 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -100.063 Base-Backbone interact. energy: -0.613 local terms energy: -109.103691 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -18.133 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -336.743315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.743315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.743315 (E_RNA) where: Base-Base interactions energy: -227.242 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.225 local terms energy: -109.275899 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -331.534024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.534024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.534024 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -105.408 Base-Backbone interact. energy: -0.043 local terms energy: -105.884521 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -277.275393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.275393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.275393 (E_RNA) where: Base-Base interactions energy: -197.154 where: short stacking energy: -79.000 Base-Backbone interact. energy: 0.195 local terms energy: -80.316705 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -15.200 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: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -247.238495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.238495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.238495 (E_RNA) where: Base-Base interactions energy: -152.709 where: short stacking energy: -68.195 Base-Backbone interact. energy: -0.105 local terms energy: -94.424188 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -17.685 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: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -114.412649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.412649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.412649 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.154 local terms energy: -70.728661 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -113.092371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.092371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.092371 (E_RNA) where: Base-Base interactions energy: -44.656 where: short stacking energy: -40.999 Base-Backbone interact. energy: -0.303 local terms energy: -68.133513 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -6.221 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -374.894458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.894458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.894458 (E_RNA) where: Base-Base interactions energy: -256.069 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.052 local terms energy: -118.773130 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.631 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -348.821280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.821280 (E_RNA) where: Base-Base interactions energy: -236.121 where: short stacking energy: -111.181 Base-Backbone interact. energy: -1.796 local terms energy: -110.904587 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -356.654522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.654522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.654522 (E_RNA) where: Base-Base interactions energy: -249.924 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.236 local terms energy: -106.495098 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -333.536374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.536374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.536374 (E_RNA) where: Base-Base interactions energy: -221.646 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.003 local terms energy: -111.887095 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -27.568 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: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -338.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304860 (E_RNA) where: Base-Base interactions energy: -219.707 where: short stacking energy: -101.140 Base-Backbone interact. energy: 0.774 local terms energy: -119.372149 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -326.498837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498837 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -100.047 Base-Backbone interact. energy: -0.269 local terms energy: -107.550701 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.525 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: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -291.910616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.910616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.910616 (E_RNA) where: Base-Base interactions energy: -187.046 where: short stacking energy: -80.077 Base-Backbone interact. energy: -0.453 local terms energy: -104.412067 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -258.927668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.927668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.927668 (E_RNA) where: Base-Base interactions energy: -157.483 where: short stacking energy: -79.224 Base-Backbone interact. energy: -0.056 local terms energy: -101.388799 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -124.785359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.785359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.785359 (E_RNA) where: Base-Base interactions energy: -54.595 where: short stacking energy: -53.120 Base-Backbone interact. energy: -0.276 local terms energy: -69.913964 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -113.795425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.795425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.795425 (E_RNA) where: Base-Base interactions energy: -43.654 where: short stacking energy: -40.620 Base-Backbone interact. energy: -0.178 local terms energy: -69.963177 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -381.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.875780 (E_RNA) where: Base-Base interactions energy: -263.888 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.193 local terms energy: -117.794877 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -336.410990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.410990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.410990 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -100.503 Base-Backbone interact. energy: -0.136 local terms energy: -108.719995 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -27.374 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -360.617738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.617738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.617738 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -101.532 Base-Backbone interact. energy: -0.694 local terms energy: -110.537745 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -27.385 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -334.671432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.671432 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.144 local terms energy: -106.231789 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.715 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -332.715241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.715241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.715241 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -99.832 Base-Backbone interact. energy: -0.921 local terms energy: -113.665352 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -318.741151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.741151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741151 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -99.319 Base-Backbone interact. energy: -0.095 local terms energy: -106.102014 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -298.332908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.332908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.332908 (E_RNA) where: Base-Base interactions energy: -200.033 where: short stacking energy: -83.018 Base-Backbone interact. energy: -0.772 local terms energy: -97.527812 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -19.866 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -249.743573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.743573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.743573 (E_RNA) where: Base-Base interactions energy: -165.442 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.111 local terms energy: -84.190117 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -124.144961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.144961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.144961 (E_RNA) where: Base-Base interactions energy: -60.233 where: short stacking energy: -37.771 Base-Backbone interact. energy: 0.161 local terms energy: -64.073170 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -3.282 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -130.596518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.596518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.596518 (E_RNA) where: Base-Base interactions energy: -62.663 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.292 local terms energy: -67.641197 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -380.208065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.208065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.208065 (E_RNA) where: Base-Base interactions energy: -267.954 where: short stacking energy: -105.427 Base-Backbone interact. energy: -0.692 local terms energy: -111.562715 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -29.534 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: 353 Temperature: 0.950000 Total energy: -351.057674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.057674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.057674 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -96.918 Base-Backbone interact. energy: -0.441 local terms energy: -105.817356 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -342.209720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.209720 (E_RNA) where: Base-Base interactions energy: -230.377 where: short stacking energy: -110.132 Base-Backbone interact. energy: 1.208 local terms energy: -113.040587 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -15.844 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: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -336.844981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.844981 (E_RNA) where: Base-Base interactions energy: -230.817 where: short stacking energy: -112.291 Base-Backbone interact. energy: 2.025 local terms energy: -108.053127 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -331.355152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.355152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.355152 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -98.410 Base-Backbone interact. energy: -0.772 local terms energy: -110.737620 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -287.255494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.255494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.255494 (E_RNA) where: Base-Base interactions energy: -186.166 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.021 local terms energy: -101.069303 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -306.159083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.159083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.159083 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -75.680 Base-Backbone interact. energy: -0.209 local terms energy: -96.136165 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -248.559081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.559081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.559081 (E_RNA) where: Base-Base interactions energy: -162.836 where: short stacking energy: -77.223 Base-Backbone interact. energy: -0.189 local terms energy: -85.534020 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -18.992 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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -118.569561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.569561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.569561 (E_RNA) where: Base-Base interactions energy: -46.175 where: short stacking energy: -41.331 Base-Backbone interact. energy: 0.514 local terms energy: -72.908424 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -118.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601888 (E_RNA) where: Base-Base interactions energy: -37.857 where: short stacking energy: -37.857 Base-Backbone interact. energy: 0.345 local terms energy: -81.089662 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -14.863 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -376.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.459992 (E_RNA) where: Base-Base interactions energy: -253.664 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.098 local terms energy: -122.697731 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -18.592 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: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -350.376114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.376114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376114 (E_RNA) where: Base-Base interactions energy: -243.251 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.457 local terms energy: -106.668482 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -349.907243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.907243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.907243 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -102.538 Base-Backbone interact. energy: -0.557 local terms energy: -115.883930 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -320.984807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.984807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.984807 (E_RNA) where: Base-Base interactions energy: -211.020 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.168 local terms energy: -109.797073 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -12.429 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -305.767035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.767035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.767035 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.550 local terms energy: -96.453678 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -15.419 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: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -321.963211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.963211 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -84.498 Base-Backbone interact. energy: -0.051 local terms energy: -107.607124 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -289.991236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.991236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.991236 (E_RNA) where: Base-Base interactions energy: -194.724 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.424 local terms energy: -94.843563 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -248.542721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.542721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.542721 (E_RNA) where: Base-Base interactions energy: -160.607 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.247 local terms energy: -87.688906 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -117.738443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.738443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.738443 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -33.912 Base-Backbone interact. energy: -0.127 local terms energy: -70.712425 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -111.938527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.938527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.938527 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -44.526 Base-Backbone interact. energy: -0.131 local terms energy: -65.286317 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -10.144 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: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -381.471493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.471493 (E_RNA) where: Base-Base interactions energy: -264.491 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.033 local terms energy: -116.947984 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -28.216 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -364.208600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.208600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.208600 (E_RNA) where: Base-Base interactions energy: -247.141 where: short stacking energy: -98.275 Base-Backbone interact. energy: -0.390 local terms energy: -116.677523 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.876 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -338.626171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.626171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.626171 (E_RNA) where: Base-Base interactions energy: -223.037 where: short stacking energy: -97.139 Base-Backbone interact. energy: -0.040 local terms energy: -115.549047 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -27.099 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: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -316.469174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469174 (E_RNA) where: Base-Base interactions energy: -217.730 where: short stacking energy: -100.976 Base-Backbone interact. energy: 0.083 local terms energy: -98.821847 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -26.881 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -345.411206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.411206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.411206 (E_RNA) where: Base-Base interactions energy: -230.208 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.237 local terms energy: -114.965923 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -314.741673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.741673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.741673 (E_RNA) where: Base-Base interactions energy: -212.934 where: short stacking energy: -97.548 Base-Backbone interact. energy: -0.069 local terms energy: -101.738852 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -302.866088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.866088 (E_RNA) where: Base-Base interactions energy: -202.044 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.066 local terms energy: -100.755803 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -236.385308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.385308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.385308 (E_RNA) where: Base-Base interactions energy: -144.531 where: short stacking energy: -67.320 Base-Backbone interact. energy: 0.926 local terms energy: -92.780356 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -123.107485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.107485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.107485 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -43.428 Base-Backbone interact. energy: -0.602 local terms energy: -79.077017 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -105.991132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.991132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.991132 (E_RNA) where: Base-Base interactions energy: -40.165 where: short stacking energy: -31.816 Base-Backbone interact. energy: 0.396 local terms energy: -66.222320 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -370.981828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.981828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.981828 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.966 local terms energy: -116.392812 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -361.408471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.408471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.408471 (E_RNA) where: Base-Base interactions energy: -247.162 where: short stacking energy: -105.067 Base-Backbone interact. energy: 0.617 local terms energy: -114.863234 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -346.777986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.777986 (E_RNA) where: Base-Base interactions energy: -231.357 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.002 local terms energy: -115.419316 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -322.846889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.846889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.846889 (E_RNA) where: Base-Base interactions energy: -215.378 where: short stacking energy: -84.575 Base-Backbone interact. energy: 0.778 local terms energy: -108.246921 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -337.016235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.016235 (E_RNA) where: Base-Base interactions energy: -225.723 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.051 local terms energy: -111.242141 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -15.165 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -307.710132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.710132 (E_RNA) where: Base-Base interactions energy: -208.621 where: short stacking energy: -89.152 Base-Backbone interact. energy: -1.571 local terms energy: -97.518110 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -260.459436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.459436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.459436 (E_RNA) where: Base-Base interactions energy: -161.800 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.112 local terms energy: -98.547476 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -242.055655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055655 (E_RNA) where: Base-Base interactions energy: -153.246 where: short stacking energy: -69.378 Base-Backbone interact. energy: -0.229 local terms energy: -88.580692 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -12.056 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -120.833941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.833941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.833941 (E_RNA) where: Base-Base interactions energy: -53.887 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.212 local terms energy: -66.734193 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -117.159166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.159166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.159166 (E_RNA) where: Base-Base interactions energy: -62.756 where: short stacking energy: -50.223 Base-Backbone interact. energy: -0.348 local terms energy: -54.055073 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -2.221 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -382.076869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.076869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.076869 (E_RNA) where: Base-Base interactions energy: -267.246 where: short stacking energy: -108.620 Base-Backbone interact. energy: 0.080 local terms energy: -114.910934 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -367.899054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.899054 (E_RNA) where: Base-Base interactions energy: -259.606 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.548 local terms energy: -107.744971 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -343.327814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.327814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.327814 (E_RNA) where: Base-Base interactions energy: -225.872 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.054 local terms energy: -117.401397 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -334.297286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.297286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.297286 (E_RNA) where: Base-Base interactions energy: -231.128 where: short stacking energy: -109.417 Base-Backbone interact. energy: -0.173 local terms energy: -102.995569 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -12.149 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -307.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.511021 (E_RNA) where: Base-Base interactions energy: -202.382 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.106 local terms energy: -105.022948 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -313.090245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.090245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.090245 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.091 local terms energy: -102.754861 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -253.672704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.672704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.672704 (E_RNA) where: Base-Base interactions energy: -158.564 where: short stacking energy: -83.939 Base-Backbone interact. energy: -0.045 local terms energy: -95.064521 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -259.843739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.843739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843739 (E_RNA) where: Base-Base interactions energy: -166.810 where: short stacking energy: -75.880 Base-Backbone interact. energy: -0.042 local terms energy: -92.991654 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -18.010 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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -114.795347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.795347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.795347 (E_RNA) where: Base-Base interactions energy: -37.429 where: short stacking energy: -37.429 Base-Backbone interact. energy: 0.380 local terms energy: -77.746196 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -6.084 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -113.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.621759 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.364 local terms energy: -64.028253 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -3.093 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -378.310844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.310844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.310844 (E_RNA) where: Base-Base interactions energy: -270.005 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.129 local terms energy: -108.177194 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -362.030210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.030210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030210 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -92.760 Base-Backbone interact. energy: -0.989 local terms energy: -107.495294 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -353.473691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.473691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473691 (E_RNA) where: Base-Base interactions energy: -237.807 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.136 local terms energy: -115.530280 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -33.151 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -344.523844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.523844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.523844 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -109.984 Base-Backbone interact. energy: 0.735 local terms energy: -116.998567 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -319.669056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.669056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.669056 (E_RNA) where: Base-Base interactions energy: -218.138 where: short stacking energy: -100.711 Base-Backbone interact. energy: -0.671 local terms energy: -100.860425 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -23.871 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -294.188814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.188814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.188814 (E_RNA) where: Base-Base interactions energy: -198.115 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.412 local terms energy: -95.662034 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.255 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: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -251.067959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.067959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.067959 (E_RNA) where: Base-Base interactions energy: -167.809 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.220 local terms energy: -83.038878 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -8.396 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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -256.044246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.044246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.044246 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.092 local terms energy: -100.099936 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -117.546281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.546281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.546281 (E_RNA) where: Base-Base interactions energy: -42.126 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.318 local terms energy: -75.102725 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -106.456423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.456423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.456423 (E_RNA) where: Base-Base interactions energy: -32.862 where: short stacking energy: -32.002 Base-Backbone interact. energy: -1.041 local terms energy: -72.553254 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -1.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -371.339012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.339012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.339012 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.081 local terms energy: -113.916323 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -19.648 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: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -367.635171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.635171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.635171 (E_RNA) where: Base-Base interactions energy: -251.252 where: short stacking energy: -106.222 Base-Backbone interact. energy: -0.283 local terms energy: -116.100098 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -31.878 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -344.726741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.726741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.726741 (E_RNA) where: Base-Base interactions energy: -243.055 where: short stacking energy: -101.245 Base-Backbone interact. energy: -0.199 local terms energy: -101.473615 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -330.109021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.109021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.109021 (E_RNA) where: Base-Base interactions energy: -221.598 where: short stacking energy: -88.514 Base-Backbone interact. energy: -1.116 local terms energy: -107.394877 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.856 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: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -327.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.641083 (E_RNA) where: Base-Base interactions energy: -222.271 where: short stacking energy: -102.465 Base-Backbone interact. energy: 0.011 local terms energy: -105.381852 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -298.574976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.574976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.574976 (E_RNA) where: Base-Base interactions energy: -202.997 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.733 local terms energy: -94.844564 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -254.556797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.556797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.556797 (E_RNA) where: Base-Base interactions energy: -163.429 where: short stacking energy: -74.756 Base-Backbone interact. energy: -0.220 local terms energy: -90.907907 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -16.881 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: 359 Temperature: 1.250000 Total energy: -249.584396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.584396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.584396 (E_RNA) where: Base-Base interactions energy: -160.711 where: short stacking energy: -75.699 Base-Backbone interact. energy: -0.100 local terms energy: -88.772991 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -122.527877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.527877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.527877 (E_RNA) where: Base-Base interactions energy: -55.599 where: short stacking energy: -42.410 Base-Backbone interact. energy: -0.546 local terms energy: -66.382902 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -13.644 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -119.270525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.270525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.270525 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.184 local terms energy: -78.465242 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -371.066947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.066947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066947 (E_RNA) where: Base-Base interactions energy: -247.504 where: short stacking energy: -99.998 Base-Backbone interact. energy: -1.543 local terms energy: -122.020007 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -370.275747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.275747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.275747 (E_RNA) where: Base-Base interactions energy: -259.455 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.197 local terms energy: -110.624539 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -12.839 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -344.718095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.718095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.718095 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -96.220 Base-Backbone interact. energy: -0.436 local terms energy: -116.838170 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -347.990635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.990635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.990635 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.601 local terms energy: -117.341209 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -33.590 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -324.477163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.477163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.477163 (E_RNA) where: Base-Base interactions energy: -222.057 where: short stacking energy: -96.361 Base-Backbone interact. energy: 1.907 local terms energy: -104.327309 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -304.395690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.395690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.395690 (E_RNA) where: Base-Base interactions energy: -211.946 where: short stacking energy: -82.874 Base-Backbone interact. energy: 1.206 local terms energy: -93.655355 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -14.719 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: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -267.812678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.812678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.812678 (E_RNA) where: Base-Base interactions energy: -164.447 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.129 local terms energy: -103.236652 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -246.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.352143 (E_RNA) where: Base-Base interactions energy: -159.703 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.075 local terms energy: -86.574939 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -183.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.821320 (E_RNA) where: Base-Base interactions energy: -108.809 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.316 local terms energy: -74.696805 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -126.390117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.390117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.390117 (E_RNA) where: Base-Base interactions energy: -56.512 where: short stacking energy: -28.461 Base-Backbone interact. energy: 0.036 local terms energy: -69.914055 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -367.582051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.582051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582051 (E_RNA) where: Base-Base interactions energy: -248.368 where: short stacking energy: -103.679 Base-Backbone interact. energy: -0.384 local terms energy: -118.830396 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -366.093471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.093471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.093471 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -99.630 Base-Backbone interact. energy: 1.000 local terms energy: -109.914678 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -346.244277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.244277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.244277 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.231 local terms energy: -113.176654 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -33.153 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: 361 Temperature: 1.050000 Total energy: -342.592391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.592391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.592391 (E_RNA) where: Base-Base interactions energy: -231.697 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.114 local terms energy: -110.781799 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -331.455208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.455208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.455208 (E_RNA) where: Base-Base interactions energy: -231.272 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.502 local terms energy: -99.680857 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -14.289 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -262.283912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.283912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.283912 (E_RNA) where: Base-Base interactions energy: -177.359 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.125 local terms energy: -84.800118 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -278.527184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.527184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.527184 (E_RNA) where: Base-Base interactions energy: -180.787 where: short stacking energy: -79.095 Base-Backbone interact. energy: -1.788 local terms energy: -95.951722 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -234.884782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.884782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.884782 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -70.156 Base-Backbone interact. energy: -0.761 local terms energy: -74.793597 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -187.341794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.341794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.341794 (E_RNA) where: Base-Base interactions energy: -100.763 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.153 local terms energy: -86.425971 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -111.666835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.666835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.666835 (E_RNA) where: Base-Base interactions energy: -56.048 where: short stacking energy: -37.889 Base-Backbone interact. energy: 1.043 local terms energy: -56.661205 where: bonds (distance) C4'-P energy: -6.622 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: 5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -378.803471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.803471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.803471 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.064 local terms energy: -122.538168 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -17.757 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -373.246139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.246139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.246139 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.175 local terms energy: -120.172619 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -344.401402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.401402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.401402 (E_RNA) where: Base-Base interactions energy: -231.826 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.691 local terms energy: -111.884645 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -338.041810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.041810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.041810 (E_RNA) where: Base-Base interactions energy: -230.070 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.086 local terms energy: -107.885642 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -321.455626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.455626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.455626 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -99.988 Base-Backbone interact. energy: -0.255 local terms energy: -97.422530 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -260.752522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.752522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.752522 (E_RNA) where: Base-Base interactions energy: -170.225 where: short stacking energy: -74.562 Base-Backbone interact. energy: 0.019 local terms energy: -90.546816 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -263.106056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.106056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.106056 (E_RNA) where: Base-Base interactions energy: -170.273 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.004 local terms energy: -92.828911 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -258.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.245403 (E_RNA) where: Base-Base interactions energy: -156.818 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.117 local terms energy: -101.310570 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -112.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.602283 (E_RNA) where: Base-Base interactions energy: -45.590 where: short stacking energy: -45.590 Base-Backbone interact. energy: -0.232 local terms energy: -66.779949 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -159.520164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.520164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.520164 (E_RNA) where: Base-Base interactions energy: -88.879 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.328 local terms energy: -70.313555 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -366.282475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282475 (E_RNA) where: Base-Base interactions energy: -253.767 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.903 local terms energy: -111.612130 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -369.975452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975452 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.123 local terms energy: -116.006611 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -16.041 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: 363 Temperature: 1.000000 Total energy: -339.541286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.541286 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -102.965 Base-Backbone interact. energy: 0.147 local terms energy: -106.499646 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -29.547 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -346.356423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356423 (E_RNA) where: Base-Base interactions energy: -233.888 where: short stacking energy: -110.061 Base-Backbone interact. energy: -0.074 local terms energy: -112.394147 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -327.563131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.563131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.563131 (E_RNA) where: Base-Base interactions energy: -219.141 where: short stacking energy: -99.723 Base-Backbone interact. energy: -0.760 local terms energy: -107.662745 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -30.306 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -263.440869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.440869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.440869 (E_RNA) where: Base-Base interactions energy: -172.836 where: short stacking energy: -80.778 Base-Backbone interact. energy: -0.797 local terms energy: -89.807585 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -259.021269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.021269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.021269 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -85.093 Base-Backbone interact. energy: -0.022 local terms energy: -93.674580 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -287.166555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.166555 (E_RNA) where: Base-Base interactions energy: -186.060 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.019 local terms energy: -101.087335 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.975 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -128.669037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.669037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.669037 (E_RNA) where: Base-Base interactions energy: -43.686 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.041 local terms energy: -84.942889 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -116.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.388819 (E_RNA) where: Base-Base interactions energy: -40.785 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.032 local terms energy: -75.572163 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -8.462 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: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -374.310335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310335 (E_RNA) where: Base-Base interactions energy: -251.714 where: short stacking energy: -97.876 Base-Backbone interact. energy: -0.673 local terms energy: -121.923356 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -361.809409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.809409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809409 (E_RNA) where: Base-Base interactions energy: -254.983 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.386 local terms energy: -106.440928 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -350.760131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.760131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.760131 (E_RNA) where: Base-Base interactions energy: -239.140 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.094 local terms energy: -111.525381 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -26.979 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -320.752365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.752365 (E_RNA) where: Base-Base interactions energy: -211.964 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.246 local terms energy: -108.542486 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -24.419 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -327.053865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.053865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.053865 (E_RNA) where: Base-Base interactions energy: -221.625 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.158 local terms energy: -105.271056 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -276.787661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.787661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.787661 (E_RNA) where: Base-Base interactions energy: -183.607 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.109 local terms energy: -93.071445 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -19.726 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: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -299.076906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.076906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.076906 (E_RNA) where: Base-Base interactions energy: -203.255 where: short stacking energy: -87.945 Base-Backbone interact. energy: -0.902 local terms energy: -94.920829 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -247.075193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.075193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.075193 (E_RNA) where: Base-Base interactions energy: -150.081 where: short stacking energy: -78.093 Base-Backbone interact. energy: -0.334 local terms energy: -96.660791 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -125.415343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.415343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.415343 (E_RNA) where: Base-Base interactions energy: -52.277 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.035 local terms energy: -73.102973 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -119.255371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.255371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.255371 (E_RNA) where: Base-Base interactions energy: -54.776 where: short stacking energy: -26.247 Base-Backbone interact. energy: -0.418 local terms energy: -64.061346 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -368.718051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.718051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.718051 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.848 local terms energy: -115.794629 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -19.401 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: 365 Temperature: 0.950000 Total energy: -366.712819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712819 (E_RNA) where: Base-Base interactions energy: -255.627 where: short stacking energy: -103.192 Base-Backbone interact. energy: 0.387 local terms energy: -111.473042 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.815 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -347.376317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.376317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.376317 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.036 local terms energy: -114.927472 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -335.747403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.747403 (E_RNA) where: Base-Base interactions energy: -224.018 where: short stacking energy: -105.578 Base-Backbone interact. energy: -1.746 local terms energy: -109.983936 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -15.410 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: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -335.899494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.899494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899494 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.307 local terms energy: -115.479881 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -295.738035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.738035 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -80.610 Base-Backbone interact. energy: -0.524 local terms energy: -96.783845 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -258.485218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.485218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.485218 (E_RNA) where: Base-Base interactions energy: -161.769 where: short stacking energy: -80.226 Base-Backbone interact. energy: -0.396 local terms energy: -96.319977 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -250.617185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617185 (E_RNA) where: Base-Base interactions energy: -156.300 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.397 local terms energy: -93.919860 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -127.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.750290 (E_RNA) where: Base-Base interactions energy: -64.060 where: short stacking energy: -35.481 Base-Backbone interact. energy: -1.569 local terms energy: -62.121064 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: 3.338 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: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -113.253545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.253545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.253545 (E_RNA) where: Base-Base interactions energy: -41.872 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.134 local terms energy: -71.247962 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -368.024579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.024579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.024579 (E_RNA) where: Base-Base interactions energy: -256.416 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.141 local terms energy: -111.466868 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -350.506477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.506477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.506477 (E_RNA) where: Base-Base interactions energy: -246.739 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.521 local terms energy: -103.246404 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -346.542587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.542587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.542587 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -109.286 Base-Backbone interact. energy: -1.781 local terms energy: -106.163194 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -16.630 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -330.432957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.432957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.432957 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -89.774 Base-Backbone interact. energy: -0.333 local terms energy: -105.688810 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -329.757425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757425 (E_RNA) where: Base-Base interactions energy: -228.478 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.076 local terms energy: -101.203675 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -325.701625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.701625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.701625 (E_RNA) where: Base-Base interactions energy: -225.709 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.042 local terms energy: -99.950175 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -261.654198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.654198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.654198 (E_RNA) where: Base-Base interactions energy: -164.093 where: short stacking energy: -68.086 Base-Backbone interact. energy: -0.032 local terms energy: -97.529808 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -254.044487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.044487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.044487 (E_RNA) where: Base-Base interactions energy: -150.165 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.141 local terms energy: -103.738599 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -111.731044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.731044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.731044 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -36.567 Base-Backbone interact. energy: -0.175 local terms energy: -71.653589 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -107.032315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032315 (E_RNA) where: Base-Base interactions energy: -36.145 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.194 local terms energy: -70.693851 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: 3.592 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -367.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.473680 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.589 local terms energy: -112.491004 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.497 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -340.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.678581 (E_RNA) where: Base-Base interactions energy: -234.195 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.562 local terms energy: -105.922241 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -360.301272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301272 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -105.559 Base-Backbone interact. energy: 2.171 local terms energy: -110.012642 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -336.345224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.345224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.345224 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -95.709 Base-Backbone interact. energy: 0.274 local terms energy: -96.060314 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.453 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: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -330.728659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.728659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728659 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.492 local terms energy: -103.339457 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -323.471889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.471889 (E_RNA) where: Base-Base interactions energy: -217.232 where: short stacking energy: -90.592 Base-Backbone interact. energy: -1.468 local terms energy: -104.772078 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -20.574 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: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -295.465008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.465008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.465008 (E_RNA) where: Base-Base interactions energy: -200.457 where: short stacking energy: -89.188 Base-Backbone interact. energy: 0.083 local terms energy: -95.091342 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -249.184600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.184600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.184600 (E_RNA) where: Base-Base interactions energy: -153.188 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.114 local terms energy: -95.882505 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -22.744 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -118.996730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.996730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.996730 (E_RNA) where: Base-Base interactions energy: -44.305 where: short stacking energy: -44.605 Base-Backbone interact. energy: 0.072 local terms energy: -74.763964 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -123.803220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.803220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.803220 (E_RNA) where: Base-Base interactions energy: -56.130 where: short stacking energy: -55.825 Base-Backbone interact. energy: 0.439 local terms energy: -68.111502 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -6.215 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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -352.924490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.924490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.924490 (E_RNA) where: Base-Base interactions energy: -241.037 where: short stacking energy: -106.542 Base-Backbone interact. energy: -1.766 local terms energy: -110.121855 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -369.912287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.912287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.912287 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.141 local terms energy: -111.277384 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -354.830386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.830386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.830386 (E_RNA) where: Base-Base interactions energy: -243.046 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.150 local terms energy: -111.634609 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -338.830826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.830826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.830826 (E_RNA) where: Base-Base interactions energy: -233.796 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.098 local terms energy: -104.936171 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -322.717617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.717617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.717617 (E_RNA) where: Base-Base interactions energy: -215.075 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.506 local terms energy: -107.137366 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -323.819549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.819549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.819549 (E_RNA) where: Base-Base interactions energy: -215.565 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.028 local terms energy: -108.226162 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -297.764857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.764857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.764857 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -93.943 Base-Backbone interact. energy: 0.541 local terms energy: -99.701687 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -257.606533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.606533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.606533 (E_RNA) where: Base-Base interactions energy: -166.867 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.018 local terms energy: -90.721196 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -120.319699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.319699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.319699 (E_RNA) where: Base-Base interactions energy: -45.409 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.466 local terms energy: -74.444484 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -159.616727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.616727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.616727 (E_RNA) where: Base-Base interactions energy: -86.738 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.457 local terms energy: -72.421494 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -16.769 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -358.924631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.924631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.924631 (E_RNA) where: Base-Base interactions energy: -249.169 where: short stacking energy: -111.565 Base-Backbone interact. energy: -0.487 local terms energy: -109.268962 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -369.930853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.930853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.930853 (E_RNA) where: Base-Base interactions energy: -262.599 where: short stacking energy: -104.391 Base-Backbone interact. energy: -0.382 local terms energy: -106.950079 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -350.324343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.324343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.324343 (E_RNA) where: Base-Base interactions energy: -232.159 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.076 local terms energy: -118.089370 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -340.301732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.301732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.301732 (E_RNA) where: Base-Base interactions energy: -229.093 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.274 local terms energy: -110.935347 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -333.796760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.796760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.796760 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -95.656 Base-Backbone interact. energy: -1.233 local terms energy: -111.216620 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -330.073927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.073927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.073927 (E_RNA) where: Base-Base interactions energy: -219.954 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.231 local terms energy: -109.888787 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -13.971 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -284.102389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.102389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.102389 (E_RNA) where: Base-Base interactions energy: -197.640 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.361 local terms energy: -86.101133 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.465 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -243.742890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.742890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.742890 (E_RNA) where: Base-Base interactions energy: -155.741 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.965 local terms energy: -87.037169 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -123.560380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.560380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.560380 (E_RNA) where: Base-Base interactions energy: -50.907 where: short stacking energy: -50.531 Base-Backbone interact. energy: -0.078 local terms energy: -72.574902 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -113.200254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200254 (E_RNA) where: Base-Base interactions energy: -49.124 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.235 local terms energy: -63.841130 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -377.419482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.419482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.419482 (E_RNA) where: Base-Base interactions energy: -264.730 where: short stacking energy: -101.895 Base-Backbone interact. energy: 1.279 local terms energy: -113.967991 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -358.581716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.581716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.581716 (E_RNA) where: Base-Base interactions energy: -244.993 where: short stacking energy: -106.924 Base-Backbone interact. energy: -1.285 local terms energy: -112.304338 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.522 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -328.917217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.917217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.917217 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.472 local terms energy: -105.593220 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -354.423664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.423664 (E_RNA) where: Base-Base interactions energy: -237.057 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.109 local terms energy: -117.257690 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -334.270559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.270559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.270559 (E_RNA) where: Base-Base interactions energy: -227.798 where: short stacking energy: -99.796 Base-Backbone interact. energy: 0.944 local terms energy: -107.416027 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -32.190 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -309.369673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.369673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369673 (E_RNA) where: Base-Base interactions energy: -214.113 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.490 local terms energy: -94.767004 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -264.487673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.487673 (E_RNA) where: Base-Base interactions energy: -166.092 where: short stacking energy: -79.205 Base-Backbone interact. energy: 1.397 local terms energy: -99.791892 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -258.869013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.869013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.869013 (E_RNA) where: Base-Base interactions energy: -156.371 where: short stacking energy: -80.416 Base-Backbone interact. energy: -1.018 local terms energy: -101.479768 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -26.052 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -159.417822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.417822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.417822 (E_RNA) where: Base-Base interactions energy: -86.014 where: short stacking energy: -40.607 Base-Backbone interact. energy: 0.448 local terms energy: -73.851647 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -108.752594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.752594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752594 (E_RNA) where: Base-Base interactions energy: -53.232 where: short stacking energy: -32.805 Base-Backbone interact. energy: 0.601 local terms energy: -56.121590 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -370.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.772697 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -102.871 Base-Backbone interact. energy: 0.149 local terms energy: -116.334441 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -350.230957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.230957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.230957 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -104.381 Base-Backbone interact. energy: -0.989 local terms energy: -108.432619 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -15.385 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -333.512897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.512897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.512897 (E_RNA) where: Base-Base interactions energy: -215.790 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.241 local terms energy: -117.482584 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -17.339 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -340.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.791295 (E_RNA) where: Base-Base interactions energy: -236.008 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.133 local terms energy: -104.649914 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -353.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.628111 (E_RNA) where: Base-Base interactions energy: -230.983 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.101 local terms energy: -122.543942 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -313.358731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.358731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.358731 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -95.533 Base-Backbone interact. energy: 0.649 local terms energy: -104.603128 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -254.404859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.404859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.404859 (E_RNA) where: Base-Base interactions energy: -155.579 where: short stacking energy: -80.205 Base-Backbone interact. energy: 0.578 local terms energy: -99.403458 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -249.608451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.608451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.608451 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.294 local terms energy: -88.521241 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -9.701 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -168.758631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.758631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.758631 (E_RNA) where: Base-Base interactions energy: -101.067 where: short stacking energy: -44.681 Base-Backbone interact. energy: -1.221 local terms energy: -66.470695 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -106.253467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.253467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.253467 (E_RNA) where: Base-Base interactions energy: -43.676 where: short stacking energy: -40.000 Base-Backbone interact. energy: -0.244 local terms energy: -62.333679 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.330 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -360.183822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.183822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.183822 (E_RNA) where: Base-Base interactions energy: -239.103 where: short stacking energy: -103.234 Base-Backbone interact. energy: -0.301 local terms energy: -120.779501 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -373.730974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730974 (E_RNA) where: Base-Base interactions energy: -257.810 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.383 local terms energy: -115.537590 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.560 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -353.765466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.765466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.765466 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.242 local terms energy: -124.183703 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -345.614709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.614709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.614709 (E_RNA) where: Base-Base interactions energy: -234.458 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.117 local terms energy: -111.039117 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.616 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -311.802628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.802628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.802628 (E_RNA) where: Base-Base interactions energy: -214.237 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.071 local terms energy: -97.493890 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -322.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.697387 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -96.590 Base-Backbone interact. energy: -0.152 local terms energy: -109.437028 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -252.274532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.274532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.274532 (E_RNA) where: Base-Base interactions energy: -162.373 where: short stacking energy: -78.427 Base-Backbone interact. energy: -0.698 local terms energy: -89.203434 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -23.055 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -262.202742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.202742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.202742 (E_RNA) where: Base-Base interactions energy: -182.691 where: short stacking energy: -79.271 Base-Backbone interact. energy: 0.234 local terms energy: -79.745738 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -19.851 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: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -204.767177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.767177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.767177 (E_RNA) where: Base-Base interactions energy: -128.280 where: short stacking energy: -64.376 Base-Backbone interact. energy: 0.069 local terms energy: -76.555609 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -12.020 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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -105.819964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.819964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.819964 (E_RNA) where: Base-Base interactions energy: -38.056 where: short stacking energy: -32.173 Base-Backbone interact. energy: -0.240 local terms energy: -67.523785 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -11.322 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -351.980678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.980678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.980678 (E_RNA) where: Base-Base interactions energy: -232.751 where: short stacking energy: -106.804 Base-Backbone interact. energy: 0.013 local terms energy: -119.243024 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -366.765712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.765712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.765712 (E_RNA) where: Base-Base interactions energy: -256.463 where: short stacking energy: -101.286 Base-Backbone interact. energy: 0.070 local terms energy: -110.373403 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -354.295553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.295553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.295553 (E_RNA) where: Base-Base interactions energy: -239.764 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.066 local terms energy: -114.465425 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -338.353882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.353882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353882 (E_RNA) where: Base-Base interactions energy: -227.941 where: short stacking energy: -98.222 Base-Backbone interact. energy: 2.353 local terms energy: -112.766380 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -329.863621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.863621 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -96.974 Base-Backbone interact. energy: 0.114 local terms energy: -113.249951 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -315.980532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.980532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.980532 (E_RNA) where: Base-Base interactions energy: -225.283 where: short stacking energy: -90.404 Base-Backbone interact. energy: 0.869 local terms energy: -91.567043 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -268.597584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.597584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.597584 (E_RNA) where: Base-Base interactions energy: -182.128 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.855 local terms energy: -85.614573 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -243.911976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.911976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.911976 (E_RNA) where: Base-Base interactions energy: -164.300 where: short stacking energy: -79.411 Base-Backbone interact. energy: 0.430 local terms energy: -80.042434 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -215.885867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.885867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.885867 (E_RNA) where: Base-Base interactions energy: -123.009 where: short stacking energy: -68.092 Base-Backbone interact. energy: -0.905 local terms energy: -91.972587 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -109.572864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.572864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.572864 (E_RNA) where: Base-Base interactions energy: -42.080 where: short stacking energy: -28.228 Base-Backbone interact. energy: -0.971 local terms energy: -66.521155 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -4.969 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: 374 Temperature: 0.900000 Total energy: -375.284880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.284880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.284880 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.211 local terms energy: -114.643676 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -354.975199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975199 (E_RNA) where: Base-Base interactions energy: -229.276 where: short stacking energy: -109.040 Base-Backbone interact. energy: -1.215 local terms energy: -124.484231 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -337.924126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.924126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.924126 (E_RNA) where: Base-Base interactions energy: -222.693 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.169 local terms energy: -115.062942 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -338.962319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.962319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.962319 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -98.192 Base-Backbone interact. energy: -0.646 local terms energy: -109.785850 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -334.877480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.877480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877480 (E_RNA) where: Base-Base interactions energy: -226.852 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.300 local terms energy: -107.725683 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -330.591806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.591806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.591806 (E_RNA) where: Base-Base interactions energy: -225.653 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.763 local terms energy: -104.175552 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -244.235572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.235572 (E_RNA) where: Base-Base interactions energy: -155.118 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.175 local terms energy: -88.942777 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -254.065945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.065945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.065945 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.191 local terms energy: -95.169261 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -212.929386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.929386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.929386 (E_RNA) where: Base-Base interactions energy: -141.648 where: short stacking energy: -65.534 Base-Backbone interact. energy: -0.357 local terms energy: -70.924297 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -116.603965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.603965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.603965 (E_RNA) where: Base-Base interactions energy: -43.551 where: short stacking energy: -42.431 Base-Backbone interact. energy: 0.228 local terms energy: -73.281132 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -369.480974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.480974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.480974 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.442 local terms energy: -107.519146 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -25.283 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -355.328168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.328168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.328168 (E_RNA) where: Base-Base interactions energy: -236.165 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.033 local terms energy: -119.129567 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.285 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -341.719865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.719865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.719865 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.723 local terms energy: -104.083532 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -9.048 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -341.230249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.230249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.230249 (E_RNA) where: Base-Base interactions energy: -225.773 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.213 local terms energy: -115.243693 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -338.930648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.930648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.930648 (E_RNA) where: Base-Base interactions energy: -222.270 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.590 local terms energy: -116.070503 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -25.662 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: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -332.500449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.500449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.500449 (E_RNA) where: Base-Base interactions energy: -237.553 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.437 local terms energy: -94.510234 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -21.275 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -265.699388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.699388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.699388 (E_RNA) where: Base-Base interactions energy: -167.895 where: short stacking energy: -73.903 Base-Backbone interact. energy: -0.800 local terms energy: -97.004433 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -260.972019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.972019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.972019 (E_RNA) where: Base-Base interactions energy: -158.600 where: short stacking energy: -75.745 Base-Backbone interact. energy: -0.755 local terms energy: -101.617306 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -240.419996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.419996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.419996 (E_RNA) where: Base-Base interactions energy: -156.805 where: short stacking energy: -66.059 Base-Backbone interact. energy: -1.258 local terms energy: -82.356713 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -133.312092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.312092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.312092 (E_RNA) where: Base-Base interactions energy: -61.394 where: short stacking energy: -32.724 Base-Backbone interact. energy: -0.151 local terms energy: -71.766803 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -8.370 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: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -373.719664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.719664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.719664 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.655 local terms energy: -113.342853 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -350.417829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.417829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.417829 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.022 local terms energy: -113.234889 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -329.058108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.058108 (E_RNA) where: Base-Base interactions energy: -217.281 where: short stacking energy: -92.374 Base-Backbone interact. energy: 1.130 local terms energy: -112.906519 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -19.498 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -327.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.685154 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.052 local terms energy: -116.545519 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -339.882621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.882621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.882621 (E_RNA) where: Base-Base interactions energy: -239.434 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.277 local terms energy: -100.171200 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -322.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.025322 (E_RNA) where: Base-Base interactions energy: -212.743 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.220 local terms energy: -109.062636 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -22.980 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: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -281.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.597369 (E_RNA) where: Base-Base interactions energy: -181.451 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.121 local terms energy: -100.025345 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -20.966 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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -236.778341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.778341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.778341 (E_RNA) where: Base-Base interactions energy: -152.029 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.445 local terms energy: -84.304326 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -17.516 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -253.936240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.936240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.936240 (E_RNA) where: Base-Base interactions energy: -167.458 where: short stacking energy: -83.077 Base-Backbone interact. energy: 0.054 local terms energy: -86.532853 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -17.868 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: 376 Temperature: 1.350000 Total energy: -126.612129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.612129 (E_RNA) where: Base-Base interactions energy: -60.525 where: short stacking energy: -32.662 Base-Backbone interact. energy: 1.010 local terms energy: -67.097085 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -376.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.150502 (E_RNA) where: Base-Base interactions energy: -262.055 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.391 local terms energy: -113.704290 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.356 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -358.728536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.728536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.728536 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -113.363 Base-Backbone interact. energy: -0.062 local terms energy: -119.776624 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -344.296475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.296475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.296475 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.298 local terms energy: -120.587813 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -29.746 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -367.582886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.582886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.582886 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -107.645 Base-Backbone interact. energy: -1.141 local terms energy: -108.948035 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -26.765 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -321.728176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.728176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.728176 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.711 local terms energy: -106.103380 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -309.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.152863 (E_RNA) where: Base-Base interactions energy: -206.338 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.109 local terms energy: -102.705607 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -273.608370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.608370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.608370 (E_RNA) where: Base-Base interactions energy: -178.186 where: short stacking energy: -94.811 Base-Backbone interact. energy: 0.161 local terms energy: -95.582685 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -22.587 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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -230.657995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.657995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.657995 (E_RNA) where: Base-Base interactions energy: -137.333 where: short stacking energy: -63.997 Base-Backbone interact. energy: -0.069 local terms energy: -93.255946 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -271.822337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.822337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.822337 (E_RNA) where: Base-Base interactions energy: -178.084 where: short stacking energy: -78.646 Base-Backbone interact. energy: -0.297 local terms energy: -93.441405 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -113.637969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.637969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.637969 (E_RNA) where: Base-Base interactions energy: -49.491 where: short stacking energy: -41.963 Base-Backbone interact. energy: -0.112 local terms energy: -64.034909 where: bonds (distance) C4'-P energy: -6.475 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -361.573854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.573854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.573854 (E_RNA) where: Base-Base interactions energy: -240.866 where: short stacking energy: -109.135 Base-Backbone interact. energy: -2.315 local terms energy: -118.392368 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -375.779418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779418 (E_RNA) where: Base-Base interactions energy: -262.756 where: short stacking energy: -106.478 Base-Backbone interact. energy: -0.185 local terms energy: -112.838530 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -360.814155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.814155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.814155 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -103.798 Base-Backbone interact. energy: 1.011 local terms energy: -108.101469 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -330.969734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.969734 (E_RNA) where: Base-Base interactions energy: -227.047 where: short stacking energy: -104.964 Base-Backbone interact. energy: -0.213 local terms energy: -103.710039 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -12.593 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -316.971024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.971024 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.363 local terms energy: -95.701202 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -21.185 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: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -310.209474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.209474 (E_RNA) where: Base-Base interactions energy: -213.181 where: short stacking energy: -88.040 Base-Backbone interact. energy: -0.137 local terms energy: -96.891138 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -274.325390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.325390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.325390 (E_RNA) where: Base-Base interactions energy: -174.349 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.118 local terms energy: -99.858202 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -26.474 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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -248.616075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.616075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.616075 (E_RNA) where: Base-Base interactions energy: -155.951 where: short stacking energy: -72.569 Base-Backbone interact. energy: -1.261 local terms energy: -91.403769 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -247.782578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.782578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.782578 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.179 local terms energy: -84.562900 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -110.496016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.496016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.496016 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -36.652 Base-Backbone interact. energy: -0.613 local terms energy: -57.844074 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -354.365818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.365818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.365818 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.251 local terms energy: -110.229896 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.213 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -353.510062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.510062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.510062 (E_RNA) where: Base-Base interactions energy: -243.590 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.211 local terms energy: -109.708746 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -368.269515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.269515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.269515 (E_RNA) where: Base-Base interactions energy: -246.274 where: short stacking energy: -100.008 Base-Backbone interact. energy: -0.630 local terms energy: -121.366243 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -332.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.030723 (E_RNA) where: Base-Base interactions energy: -228.162 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.948 local terms energy: -102.921170 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -12.322 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: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -321.384929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.384929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.384929 (E_RNA) where: Base-Base interactions energy: -217.448 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.947 local terms energy: -102.990335 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -21.639 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -318.577921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.577921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.577921 (E_RNA) where: Base-Base interactions energy: -218.829 where: short stacking energy: -97.115 Base-Backbone interact. energy: -0.834 local terms energy: -98.914996 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -270.967907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967907 (E_RNA) where: Base-Base interactions energy: -170.692 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.272 local terms energy: -100.004289 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -12.216 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -272.941224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.941224 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -76.606 Base-Backbone interact. energy: -0.835 local terms energy: -101.093387 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -237.475403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.475403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.475403 (E_RNA) where: Base-Base interactions energy: -141.479 where: short stacking energy: -57.135 Base-Backbone interact. energy: 0.394 local terms energy: -96.390431 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -107.371782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371782 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -34.623 Base-Backbone interact. energy: -0.256 local terms energy: -64.318628 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -1.816 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: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -368.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617398 (E_RNA) where: Base-Base interactions energy: -252.016 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.757 local terms energy: -115.845126 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -23.125 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: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -348.108088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.108088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.108088 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.340 local terms energy: -113.527011 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.873 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: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -355.612063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.612063 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.133 local terms energy: -112.661589 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -334.380911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.380911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.380911 (E_RNA) where: Base-Base interactions energy: -222.522 where: short stacking energy: -101.040 Base-Backbone interact. energy: -1.296 local terms energy: -110.563094 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -325.011730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.011730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.011730 (E_RNA) where: Base-Base interactions energy: -221.419 where: short stacking energy: -96.678 Base-Backbone interact. energy: -0.167 local terms energy: -103.425235 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -8.797 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -322.977094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.977094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.977094 (E_RNA) where: Base-Base interactions energy: -217.289 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.347 local terms energy: -105.340779 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -25.435 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -279.593182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.593182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.593182 (E_RNA) where: Base-Base interactions energy: -178.686 where: short stacking energy: -94.087 Base-Backbone interact. energy: -0.195 local terms energy: -100.711899 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -249.220718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.220718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.220718 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -79.551 Base-Backbone interact. energy: 0.900 local terms energy: -90.987857 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -233.831724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.831724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.831724 (E_RNA) where: Base-Base interactions energy: -148.208 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.177 local terms energy: -85.446038 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -12.847 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -121.384678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.384678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.384678 (E_RNA) where: Base-Base interactions energy: -50.377 where: short stacking energy: -46.026 Base-Backbone interact. energy: -0.094 local terms energy: -70.913992 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -1.565 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: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -379.940679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.940679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.940679 (E_RNA) where: Base-Base interactions energy: -260.160 where: short stacking energy: -107.146 Base-Backbone interact. energy: -1.222 local terms energy: -118.558991 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -375.435610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.435610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.435610 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.339 local terms energy: -119.440303 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -346.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438044 (E_RNA) where: Base-Base interactions energy: -246.505 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.866 local terms energy: -99.067627 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -341.829896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.829896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.829896 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -110.205 Base-Backbone interact. energy: -0.134 local terms energy: -111.774949 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -324.503162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.503162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.503162 (E_RNA) where: Base-Base interactions energy: -216.121 where: short stacking energy: -99.686 Base-Backbone interact. energy: 0.343 local terms energy: -108.725770 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -327.726120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.726120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.726120 (E_RNA) where: Base-Base interactions energy: -230.088 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.416 local terms energy: -97.221441 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -10.498 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -273.816938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.816938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.816938 (E_RNA) where: Base-Base interactions energy: -181.397 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.221 local terms energy: -92.198409 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -290.183311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.183311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183311 (E_RNA) where: Base-Base interactions energy: -190.818 where: short stacking energy: -94.197 Base-Backbone interact. energy: -0.045 local terms energy: -99.320649 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -12.654 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -237.860873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.860873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.860873 (E_RNA) where: Base-Base interactions energy: -148.455 where: short stacking energy: -70.665 Base-Backbone interact. energy: -0.224 local terms energy: -89.181684 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -122.623990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.623990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.623990 (E_RNA) where: Base-Base interactions energy: -49.245 where: short stacking energy: -40.445 Base-Backbone interact. energy: 1.091 local terms energy: -74.469834 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -1.591 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: 382 Temperature: 0.900000 Total energy: -373.874749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.874749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.874749 (E_RNA) where: Base-Base interactions energy: -255.511 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.137 local terms energy: -118.227468 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -362.513825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.513825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.513825 (E_RNA) where: Base-Base interactions energy: -249.061 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.082 local terms energy: -113.371546 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -345.717033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.717033 (E_RNA) where: Base-Base interactions energy: -223.983 where: short stacking energy: -104.015 Base-Backbone interact. energy: -2.015 local terms energy: -119.718359 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -334.552545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552545 (E_RNA) where: Base-Base interactions energy: -222.104 where: short stacking energy: -99.328 Base-Backbone interact. energy: 0.138 local terms energy: -112.586751 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -328.536425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.536425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.536425 (E_RNA) where: Base-Base interactions energy: -224.233 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.323 local terms energy: -103.980396 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -21.670 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -332.008395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.008395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.008395 (E_RNA) where: Base-Base interactions energy: -224.017 where: short stacking energy: -96.744 Base-Backbone interact. energy: 0.555 local terms energy: -108.545967 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -290.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.990711 (E_RNA) where: Base-Base interactions energy: -209.790 where: short stacking energy: -78.668 Base-Backbone interact. energy: 1.540 local terms energy: -82.740866 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -250.106710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.106710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.106710 (E_RNA) where: Base-Base interactions energy: -156.137 where: short stacking energy: -69.190 Base-Backbone interact. energy: -0.686 local terms energy: -93.284198 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -228.437768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.437768 (E_RNA) where: Base-Base interactions energy: -147.061 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.109 local terms energy: -81.267616 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -122.722911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.722911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.722911 (E_RNA) where: Base-Base interactions energy: -44.679 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.287 local terms energy: -77.756758 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -373.490497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.490497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.490497 (E_RNA) where: Base-Base interactions energy: -259.677 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.104 local terms energy: -113.709558 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -355.323349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.323349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.323349 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -105.915 Base-Backbone interact. energy: -1.859 local terms energy: -108.630669 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -333.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.452513 (E_RNA) where: Base-Base interactions energy: -218.076 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.571 local terms energy: -114.804912 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -327.217113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.217113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.217113 (E_RNA) where: Base-Base interactions energy: -216.144 where: short stacking energy: -103.862 Base-Backbone interact. energy: -1.271 local terms energy: -109.802308 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -322.564253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.564253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.564253 (E_RNA) where: Base-Base interactions energy: -226.374 where: short stacking energy: -97.973 Base-Backbone interact. energy: -0.257 local terms energy: -95.932674 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -23.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -309.877893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.877893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.877893 (E_RNA) where: Base-Base interactions energy: -216.170 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.091 local terms energy: -93.616706 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -21.379 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -314.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.920332 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.667 local terms energy: -96.882343 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -240.001388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.001388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.001388 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.343 local terms energy: -91.475299 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -13.600 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -255.381272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.381272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.381272 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.657 local terms energy: -82.491887 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -106.141427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.141427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.141427 (E_RNA) where: Base-Base interactions energy: -44.236 where: short stacking energy: -35.446 Base-Backbone interact. energy: 0.091 local terms energy: -61.995970 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -361.943591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.943591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.943591 (E_RNA) where: Base-Base interactions energy: -246.651 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.293 local terms energy: -114.999455 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -372.104284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.104284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.104284 (E_RNA) where: Base-Base interactions energy: -266.465 where: short stacking energy: -102.773 Base-Backbone interact. energy: -0.472 local terms energy: -105.167632 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -349.185484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.185484 (E_RNA) where: Base-Base interactions energy: -225.735 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.031 local terms energy: -123.419554 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -31.160 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: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -342.666617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.666617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.666617 (E_RNA) where: Base-Base interactions energy: -244.077 where: short stacking energy: -103.577 Base-Backbone interact. energy: 0.492 local terms energy: -99.081856 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -313.506589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.506589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.506589 (E_RNA) where: Base-Base interactions energy: -215.045 where: short stacking energy: -98.392 Base-Backbone interact. energy: -0.118 local terms energy: -98.344195 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -325.037230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.037230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.037230 (E_RNA) where: Base-Base interactions energy: -219.953 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.273 local terms energy: -104.810696 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -323.929569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.929569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.929569 (E_RNA) where: Base-Base interactions energy: -217.805 where: short stacking energy: -98.277 Base-Backbone interact. energy: 0.340 local terms energy: -106.464726 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -261.627432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.627432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.627432 (E_RNA) where: Base-Base interactions energy: -153.998 where: short stacking energy: -77.301 Base-Backbone interact. energy: -0.476 local terms energy: -107.153408 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -285.434724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.434724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.434724 (E_RNA) where: Base-Base interactions energy: -194.612 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.523 local terms energy: -90.299767 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -109.525665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.525665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.525665 (E_RNA) where: Base-Base interactions energy: -39.944 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.207 local terms energy: -69.374472 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -361.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.111727 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.216 local terms energy: -106.057007 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -363.106240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.106240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.106240 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.176 local terms energy: -108.347136 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -349.261465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.261465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261465 (E_RNA) where: Base-Base interactions energy: -231.644 where: short stacking energy: -107.640 Base-Backbone interact. energy: 0.108 local terms energy: -117.725163 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -326.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.331418 (E_RNA) where: Base-Base interactions energy: -221.287 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.836 local terms energy: -104.208795 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -330.716643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.716643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.716643 (E_RNA) where: Base-Base interactions energy: -212.210 where: short stacking energy: -95.089 Base-Backbone interact. energy: 0.035 local terms energy: -118.541593 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -307.713208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.713208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.713208 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.718 local terms energy: -105.090497 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -314.699690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.699690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.699690 (E_RNA) where: Base-Base interactions energy: -212.209 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.167 local terms energy: -102.323023 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -268.716417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.716417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716417 (E_RNA) where: Base-Base interactions energy: -183.297 where: short stacking energy: -75.397 Base-Backbone interact. energy: 1.639 local terms energy: -87.058319 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -258.352128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.352128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.352128 (E_RNA) where: Base-Base interactions energy: -178.746 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.672 local terms energy: -78.933225 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -114.336913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.336913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.336913 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -29.049 Base-Backbone interact. energy: -0.318 local terms energy: -69.297047 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -0.923 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: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -364.444408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.444408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.444408 (E_RNA) where: Base-Base interactions energy: -250.584 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.239 local terms energy: -113.620903 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -373.942806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.942806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.942806 (E_RNA) where: Base-Base interactions energy: -256.708 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.435 local terms energy: -116.799750 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -332.073724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.073724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.073724 (E_RNA) where: Base-Base interactions energy: -230.014 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.069 local terms energy: -101.990232 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -336.575810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.575810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.575810 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -94.791 Base-Backbone interact. energy: -0.113 local terms energy: -112.839551 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -316.711426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.711426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.711426 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -93.324 Base-Backbone interact. energy: 0.407 local terms energy: -98.037950 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.986 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: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -328.335697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.335697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.335697 (E_RNA) where: Base-Base interactions energy: -212.937 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.015 local terms energy: -115.383839 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -269.409323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.409323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.409323 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.087 local terms energy: -108.482906 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -21.702 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -282.266916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.266916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.266916 (E_RNA) where: Base-Base interactions energy: -198.325 where: short stacking energy: -80.744 Base-Backbone interact. energy: 0.808 local terms energy: -84.749570 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -20.383 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -235.911194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.911194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.911194 (E_RNA) where: Base-Base interactions energy: -148.106 where: short stacking energy: -61.866 Base-Backbone interact. energy: -0.705 local terms energy: -87.099476 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -109.528039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.528039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.528039 (E_RNA) where: Base-Base interactions energy: -38.617 where: short stacking energy: -37.199 Base-Backbone interact. energy: 0.221 local terms energy: -71.132366 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -354.395816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.395816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395816 (E_RNA) where: Base-Base interactions energy: -242.898 where: short stacking energy: -101.613 Base-Backbone interact. energy: -0.287 local terms energy: -111.211242 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -372.649733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.649733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649733 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.260 local terms energy: -112.545700 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -324.586107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.586107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.586107 (E_RNA) where: Base-Base interactions energy: -210.648 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.143 local terms energy: -113.794555 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.890 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -331.713545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.713545 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.166 local terms energy: -103.109947 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -327.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.375747 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -90.792 Base-Backbone interact. energy: -0.103 local terms energy: -118.134270 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -12.862 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: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -308.025579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.025579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.025579 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.067 local terms energy: -101.135644 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -14.237 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: 387 Temperature: 1.200000 Total energy: -275.954567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.954567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.954567 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.507 local terms energy: -102.208068 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -259.449685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.449685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.449685 (E_RNA) where: Base-Base interactions energy: -165.386 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.010 local terms energy: -94.053210 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -247.214275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.214275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.214275 (E_RNA) where: Base-Base interactions energy: -161.141 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.657 local terms energy: -85.417145 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -12.878 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: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -125.663741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.663741 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -41.626 Base-Backbone interact. energy: -0.141 local terms energy: -64.233010 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -382.932645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.932645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932645 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.261 local terms energy: -119.782246 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -357.860959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.860959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.860959 (E_RNA) where: Base-Base interactions energy: -246.415 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.228 local terms energy: -111.218401 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -15.684 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -331.749713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.749713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.749713 (E_RNA) where: Base-Base interactions energy: -219.028 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.864 local terms energy: -111.857780 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -15.522 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -322.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.185505 (E_RNA) where: Base-Base interactions energy: -216.835 where: short stacking energy: -89.043 Base-Backbone interact. energy: 0.120 local terms energy: -105.471267 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -330.513931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.513931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.513931 (E_RNA) where: Base-Base interactions energy: -216.725 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.225 local terms energy: -113.563992 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -18.848 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -311.217670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.217670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.217670 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.033 local terms energy: -110.913611 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -259.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.050394 (E_RNA) where: Base-Base interactions energy: -164.341 where: short stacking energy: -78.251 Base-Backbone interact. energy: -0.106 local terms energy: -94.603229 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -256.344644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.344644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.344644 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.039 local terms energy: -98.356898 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -258.202277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.202277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.202277 (E_RNA) where: Base-Base interactions energy: -180.666 where: short stacking energy: -68.867 Base-Backbone interact. energy: -0.323 local terms energy: -77.213210 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -16.007 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -116.343676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.343676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.343676 (E_RNA) where: Base-Base interactions energy: -43.905 where: short stacking energy: -44.305 Base-Backbone interact. energy: -0.325 local terms energy: -72.113300 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -366.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.348472 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.422 local terms energy: -111.017963 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -20.604 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -345.188340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.188340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.188340 (E_RNA) where: Base-Base interactions energy: -236.053 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.478 local terms energy: -108.657288 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -343.777971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.777971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777971 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.721 local terms energy: -98.916063 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -342.142622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.142622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.142622 (E_RNA) where: Base-Base interactions energy: -247.560 where: short stacking energy: -112.672 Base-Backbone interact. energy: 0.102 local terms energy: -94.684381 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -307.238443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.238443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.238443 (E_RNA) where: Base-Base interactions energy: -212.499 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.404 local terms energy: -94.335828 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -14.681 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -274.796424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.796424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.796424 (E_RNA) where: Base-Base interactions energy: -177.802 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.093 local terms energy: -96.901662 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -16.832 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -313.439642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.439642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.439642 (E_RNA) where: Base-Base interactions energy: -209.942 where: short stacking energy: -94.639 Base-Backbone interact. energy: -0.629 local terms energy: -102.868733 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -279.976035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.976035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.976035 (E_RNA) where: Base-Base interactions energy: -179.414 where: short stacking energy: -76.344 Base-Backbone interact. energy: -0.480 local terms energy: -100.081464 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -13.839 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -286.173963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.173963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.173963 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.504 local terms energy: -95.696678 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -12.105 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -115.115819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115819 (E_RNA) where: Base-Base interactions energy: -49.670 where: short stacking energy: -47.076 Base-Backbone interact. energy: -0.234 local terms energy: -65.211188 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -355.555527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.555527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.555527 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -110.755 Base-Backbone interact. energy: -0.126 local terms energy: -114.962181 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -374.201322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201322 (E_RNA) where: Base-Base interactions energy: -266.799 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.227 local terms energy: -107.174948 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -352.711678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.711678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.711678 (E_RNA) where: Base-Base interactions energy: -238.633 where: short stacking energy: -111.037 Base-Backbone interact. energy: -0.072 local terms energy: -114.005943 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -341.245279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.245279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.245279 (E_RNA) where: Base-Base interactions energy: -230.381 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.134 local terms energy: -110.729791 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -282.612408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.612408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.612408 (E_RNA) where: Base-Base interactions energy: -185.005 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.209 local terms energy: -97.397992 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -299.938712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.938712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.938712 (E_RNA) where: Base-Base interactions energy: -212.724 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.294 local terms energy: -86.920516 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -297.700115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.700115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.700115 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -96.409 Base-Backbone interact. energy: 0.565 local terms energy: -92.747486 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -302.702974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.702974 (E_RNA) where: Base-Base interactions energy: -213.302 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.511 local terms energy: -88.890428 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -6.813 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -249.548745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.548745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.548745 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.502 local terms energy: -87.361629 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.472 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -126.264904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.264904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.264904 (E_RNA) where: Base-Base interactions energy: -56.927 where: short stacking energy: -43.951 Base-Backbone interact. energy: 1.836 local terms energy: -71.173263 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.664 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -354.657607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.657607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.657607 (E_RNA) where: Base-Base interactions energy: -240.026 where: short stacking energy: -112.595 Base-Backbone interact. energy: -0.918 local terms energy: -113.713497 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -365.321987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.321987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.321987 (E_RNA) where: Base-Base interactions energy: -255.835 where: short stacking energy: -102.061 Base-Backbone interact. energy: -1.356 local terms energy: -108.131016 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -350.630442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.630442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.630442 (E_RNA) where: Base-Base interactions energy: -234.490 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.603 local terms energy: -115.537406 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -354.069624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.069624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.069624 (E_RNA) where: Base-Base interactions energy: -251.651 where: short stacking energy: -103.476 Base-Backbone interact. energy: -0.400 local terms energy: -102.019348 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -15.712 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -287.825666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.825666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.825666 (E_RNA) where: Base-Base interactions energy: -185.959 where: short stacking energy: -79.399 Base-Backbone interact. energy: -0.350 local terms energy: -101.516500 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -306.278582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278582 (E_RNA) where: Base-Base interactions energy: -205.120 where: short stacking energy: -82.500 Base-Backbone interact. energy: -0.599 local terms energy: -100.560290 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -20.879 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -301.322695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.322695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.322695 (E_RNA) where: Base-Base interactions energy: -201.873 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.332 local terms energy: -99.118205 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -296.449233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.449233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.449233 (E_RNA) where: Base-Base interactions energy: -205.167 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.520 local terms energy: -90.762708 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -245.621589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.621589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.621589 (E_RNA) where: Base-Base interactions energy: -162.830 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.194 local terms energy: -82.598482 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -120.648647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.648647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.648647 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -35.160 Base-Backbone interact. energy: -0.638 local terms energy: -67.666359 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: 2.327 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: 392 Temperature: 0.900000 Total energy: -374.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487195 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.754 local terms energy: -118.339951 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -356.156206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.156206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.156206 (E_RNA) where: Base-Base interactions energy: -235.521 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.034 local terms energy: -120.600796 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -348.965479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965479 (E_RNA) where: Base-Base interactions energy: -238.231 where: short stacking energy: -107.936 Base-Backbone interact. energy: -1.077 local terms energy: -109.657692 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -342.682154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.682154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.682154 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.501 local terms energy: -108.051946 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -329.941282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.941282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.941282 (E_RNA) where: Base-Base interactions energy: -215.373 where: short stacking energy: -98.883 Base-Backbone interact. energy: -0.002 local terms energy: -114.566176 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -274.937120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.937120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.937120 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.052 local terms energy: -96.825101 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -299.254682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.254682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.254682 (E_RNA) where: Base-Base interactions energy: -203.129 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.123 local terms energy: -96.003229 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -303.452781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452781 (E_RNA) where: Base-Base interactions energy: -201.661 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.211 local terms energy: -101.580687 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -12.078 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: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -248.074800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.074800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.074800 (E_RNA) where: Base-Base interactions energy: -166.592 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.086 local terms energy: -81.396678 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -112.899209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.899209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.899209 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -38.843 Base-Backbone interact. energy: -0.324 local terms energy: -70.742877 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -381.028064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.028064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.028064 (E_RNA) where: Base-Base interactions energy: -269.708 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.164 local terms energy: -111.156221 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -13.237 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -362.708357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.708357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.708357 (E_RNA) where: Base-Base interactions energy: -244.450 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.476 local terms energy: -117.782783 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -348.967137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.967137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.967137 (E_RNA) where: Base-Base interactions energy: -239.435 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.227 local terms energy: -109.305467 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -14.961 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: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -335.148019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.148019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.148019 (E_RNA) where: Base-Base interactions energy: -234.904 where: short stacking energy: -106.894 Base-Backbone interact. energy: 1.004 local terms energy: -101.247358 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -320.414086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.414086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.414086 (E_RNA) where: Base-Base interactions energy: -215.347 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.326 local terms energy: -104.741544 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -11.252 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -312.169857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.169857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.169857 (E_RNA) where: Base-Base interactions energy: -200.589 where: short stacking energy: -89.020 Base-Backbone interact. energy: -1.519 local terms energy: -110.061684 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -256.681006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.681006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.681006 (E_RNA) where: Base-Base interactions energy: -158.119 where: short stacking energy: -69.765 Base-Backbone interact. energy: -0.179 local terms energy: -98.383027 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -305.966137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.966137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.966137 (E_RNA) where: Base-Base interactions energy: -209.746 where: short stacking energy: -88.230 Base-Backbone interact. energy: -0.597 local terms energy: -95.623030 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.137 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -226.001486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.001486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.001486 (E_RNA) where: Base-Base interactions energy: -143.198 where: short stacking energy: -62.858 Base-Backbone interact. energy: 0.214 local terms energy: -83.017296 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -128.132315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.132315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.132315 (E_RNA) where: Base-Base interactions energy: -43.221 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.390 local terms energy: -84.521627 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -10.019 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -389.216974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.216974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.216974 (E_RNA) where: Base-Base interactions energy: -276.769 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.481 local terms energy: -111.967213 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.250 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: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -358.819157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.819157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.819157 (E_RNA) where: Base-Base interactions energy: -234.973 where: short stacking energy: -108.716 Base-Backbone interact. energy: -0.012 local terms energy: -123.834741 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -29.617 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -357.106645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.106645 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -104.647 Base-Backbone interact. energy: -0.263 local terms energy: -110.049416 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -17.044 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: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -330.498899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.498899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498899 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -96.955 Base-Backbone interact. energy: -0.170 local terms energy: -108.092444 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -336.148226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.148226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.148226 (E_RNA) where: Base-Base interactions energy: -231.742 where: short stacking energy: -94.289 Base-Backbone interact. energy: -0.311 local terms energy: -104.095411 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -316.952657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.952657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.952657 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -88.544 Base-Backbone interact. energy: -0.992 local terms energy: -101.616105 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -315.598518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598518 (E_RNA) where: Base-Base interactions energy: -215.401 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.075 local terms energy: -100.122052 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -261.999256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.999256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.999256 (E_RNA) where: Base-Base interactions energy: -167.198 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.091 local terms energy: -94.710631 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -232.208411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.208411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.208411 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.255 local terms energy: -81.610957 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -12.963 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -113.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.067105 (E_RNA) where: Base-Base interactions energy: -47.878 where: short stacking energy: -31.225 Base-Backbone interact. energy: -0.533 local terms energy: -64.656123 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: 0.004 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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -366.886625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886625 (E_RNA) where: Base-Base interactions energy: -258.354 where: short stacking energy: -93.190 Base-Backbone interact. energy: -0.058 local terms energy: -108.474989 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -353.860906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.860906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860906 (E_RNA) where: Base-Base interactions energy: -238.614 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.017 local terms energy: -115.230138 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -30.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -347.927992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.927992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.927992 (E_RNA) where: Base-Base interactions energy: -237.701 where: short stacking energy: -102.324 Base-Backbone interact. energy: 1.607 local terms energy: -111.833864 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -335.405357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.405357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.405357 (E_RNA) where: Base-Base interactions energy: -232.213 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.234 local terms energy: -102.957793 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -28.940 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: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -330.894122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.894122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.894122 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.750 local terms energy: -107.045883 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -311.832177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.832177 (E_RNA) where: Base-Base interactions energy: -209.081 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.049 local terms energy: -102.701981 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -20.777 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: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -312.538187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.538187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.538187 (E_RNA) where: Base-Base interactions energy: -218.492 where: short stacking energy: -92.242 Base-Backbone interact. energy: -0.108 local terms energy: -93.938336 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.232 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -239.252525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.252525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252525 (E_RNA) where: Base-Base interactions energy: -154.837 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.313 local terms energy: -84.102189 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -16.521 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -262.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.388986 (E_RNA) where: Base-Base interactions energy: -157.413 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.125 local terms energy: -104.850903 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -118.079857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.079857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.079857 (E_RNA) where: Base-Base interactions energy: -50.398 where: short stacking energy: -39.990 Base-Backbone interact. energy: 1.003 local terms energy: -68.684525 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -377.225965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.225965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.225965 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -103.035 Base-Backbone interact. energy: 0.337 local terms energy: -116.267292 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.873 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: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -344.448170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.448170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.448170 (E_RNA) where: Base-Base interactions energy: -236.254 where: short stacking energy: -112.737 Base-Backbone interact. energy: -0.054 local terms energy: -108.139501 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.430 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -336.673163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.673163 (E_RNA) where: Base-Base interactions energy: -231.876 where: short stacking energy: -103.686 Base-Backbone interact. energy: -1.131 local terms energy: -103.666024 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -327.856985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.856985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.856985 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -100.268 Base-Backbone interact. energy: -0.085 local terms energy: -109.594113 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -19.494 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: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -320.434869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.434869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.434869 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.477 local terms energy: -93.027976 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -327.526915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.526915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.526915 (E_RNA) where: Base-Base interactions energy: -219.761 where: short stacking energy: -97.895 Base-Backbone interact. energy: -0.323 local terms energy: -107.443539 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -297.255886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.255886 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -89.032 Base-Backbone interact. energy: -0.160 local terms energy: -92.231147 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -23.790 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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -255.740956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.740956 (E_RNA) where: Base-Base interactions energy: -159.722 where: short stacking energy: -79.299 Base-Backbone interact. energy: -0.351 local terms energy: -95.667731 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -240.660336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.660336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.660336 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -67.971 Base-Backbone interact. energy: -0.456 local terms energy: -90.272429 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -11.348 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: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -110.643445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.643445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.643445 (E_RNA) where: Base-Base interactions energy: -45.926 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.388 local terms energy: -64.329574 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -368.794459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.794459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.794459 (E_RNA) where: Base-Base interactions energy: -259.380 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.134 local terms energy: -109.280898 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.545 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -352.115237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.115237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.115237 (E_RNA) where: Base-Base interactions energy: -228.465 where: short stacking energy: -106.680 Base-Backbone interact. energy: -0.093 local terms energy: -123.557912 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -342.316078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.316078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.316078 (E_RNA) where: Base-Base interactions energy: -230.950 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.228 local terms energy: -111.137396 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -327.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831101 (E_RNA) where: Base-Base interactions energy: -219.544 where: short stacking energy: -95.537 Base-Backbone interact. energy: 0.791 local terms energy: -109.078355 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -325.426221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.426221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.426221 (E_RNA) where: Base-Base interactions energy: -222.631 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.013 local terms energy: -102.782002 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -288.339002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.339002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.339002 (E_RNA) where: Base-Base interactions energy: -194.960 where: short stacking energy: -85.956 Base-Backbone interact. energy: -0.543 local terms energy: -92.835276 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -311.695218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.695218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.695218 (E_RNA) where: Base-Base interactions energy: -220.592 where: short stacking energy: -97.920 Base-Backbone interact. energy: 1.704 local terms energy: -92.806846 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -274.749971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.749971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.749971 (E_RNA) where: Base-Base interactions energy: -177.244 where: short stacking energy: -82.886 Base-Backbone interact. energy: -0.502 local terms energy: -97.003225 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.929 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -249.841371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.841371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.841371 (E_RNA) where: Base-Base interactions energy: -150.897 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.195 local terms energy: -98.748805 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -112.613356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.613356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.613356 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.384 local terms energy: -64.659354 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -357.606466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.606466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.606466 (E_RNA) where: Base-Base interactions energy: -242.496 where: short stacking energy: -112.099 Base-Backbone interact. energy: -0.165 local terms energy: -114.945940 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -366.991623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.991623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.991623 (E_RNA) where: Base-Base interactions energy: -254.373 where: short stacking energy: -99.214 Base-Backbone interact. energy: -0.864 local terms energy: -111.755548 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.889 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -341.361850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.361850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.361850 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.365 local terms energy: -104.464050 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -329.127797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.127797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.127797 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -98.490 Base-Backbone interact. energy: 1.024 local terms energy: -110.276984 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.956 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -305.620621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.620621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.620621 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -93.844 Base-Backbone interact. energy: -2.475 local terms energy: -102.385020 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -325.854460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.854460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.854460 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -90.421 Base-Backbone interact. energy: -0.128 local terms energy: -90.197243 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -305.109499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.109499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.109499 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.606 local terms energy: -92.882522 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -9.063 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: 398 Temperature: 1.250000 Total energy: -258.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.135381 (E_RNA) where: Base-Base interactions energy: -171.856 where: short stacking energy: -62.688 Base-Backbone interact. energy: -1.912 local terms energy: -84.367239 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -11.667 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -250.091330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.091330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.091330 (E_RNA) where: Base-Base interactions energy: -164.949 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.217 local terms energy: -84.924886 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -108.112185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.112185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.112185 (E_RNA) where: Base-Base interactions energy: -36.817 where: short stacking energy: -35.536 Base-Backbone interact. energy: -0.277 local terms energy: -71.019024 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -354.843021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.843021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.843021 (E_RNA) where: Base-Base interactions energy: -239.761 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.170 local terms energy: -114.912648 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -30.795 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -343.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.825015 (E_RNA) where: Base-Base interactions energy: -227.372 where: short stacking energy: -94.516 Base-Backbone interact. energy: 0.415 local terms energy: -116.868071 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.654 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: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -356.267278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.267278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.267278 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -104.443 Base-Backbone interact. energy: -0.408 local terms energy: -99.743387 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -331.923869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.923869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.923869 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -97.895 Base-Backbone interact. energy: 0.402 local terms energy: -113.053063 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -296.817446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.817446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.817446 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -98.397 Base-Backbone interact. energy: -0.094 local terms energy: -95.942316 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -318.142730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.142730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.142730 (E_RNA) where: Base-Base interactions energy: -217.893 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.142 local terms energy: -100.107680 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -310.687400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.687400 (E_RNA) where: Base-Base interactions energy: -207.590 where: short stacking energy: -92.153 Base-Backbone interact. energy: -0.191 local terms energy: -102.906451 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -22.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -219.510909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.510909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.510909 (E_RNA) where: Base-Base interactions energy: -127.083 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.369 local terms energy: -92.058990 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -251.862658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.862658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.862658 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.125 local terms energy: -93.235866 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -114.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.886331 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -46.070 Base-Backbone interact. energy: 2.260 local terms energy: -69.048596 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -356.208667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.208667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.208667 (E_RNA) where: Base-Base interactions energy: -234.012 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.113 local terms energy: -122.083367 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -349.461983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.461983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.461983 (E_RNA) where: Base-Base interactions energy: -233.824 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.178 local terms energy: -115.459646 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -361.697209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.697209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.697209 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -98.944 Base-Backbone interact. energy: -1.235 local terms energy: -111.922033 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.782 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -332.744639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.744639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.744639 (E_RNA) where: Base-Base interactions energy: -226.332 where: short stacking energy: -104.707 Base-Backbone interact. energy: -0.175 local terms energy: -106.237903 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -25.536 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: 400 Temperature: 1.100000 Total energy: -340.480688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.480688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.480688 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -92.672 Base-Backbone interact. energy: -0.444 local terms energy: -106.190360 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -293.323259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.323259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.323259 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -80.284 Base-Backbone interact. energy: -0.128 local terms energy: -107.627166 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -311.918581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.918581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.918581 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.586 local terms energy: -83.226354 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -215.186717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.186717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.186717 (E_RNA) where: Base-Base interactions energy: -124.114 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.048 local terms energy: -91.023836 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -14.152 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: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -249.675865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.675865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.675865 (E_RNA) where: Base-Base interactions energy: -162.071 where: short stacking energy: -85.039 Base-Backbone interact. energy: -0.097 local terms energy: -87.507561 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -124.150070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.150070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.150070 (E_RNA) where: Base-Base interactions energy: -41.108 where: short stacking energy: -40.112 Base-Backbone interact. energy: -0.076 local terms energy: -82.966110 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -360.360802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.360802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.360802 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.401 local terms energy: -119.492650 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -20.818 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: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -358.137415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.137415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137415 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.156 local terms energy: -111.335780 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -338.663908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.663908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.663908 (E_RNA) where: Base-Base interactions energy: -231.281 where: short stacking energy: -108.552 Base-Backbone interact. energy: -0.080 local terms energy: -107.302256 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -336.504808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.504808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.504808 (E_RNA) where: Base-Base interactions energy: -227.106 where: short stacking energy: -85.899 Base-Backbone interact. energy: -0.243 local terms energy: -109.155093 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -23.047 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -330.664307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.664307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664307 (E_RNA) where: Base-Base interactions energy: -229.726 where: short stacking energy: -105.721 Base-Backbone interact. energy: -0.012 local terms energy: -100.926787 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -28.486 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -317.657602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.657602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.657602 (E_RNA) where: Base-Base interactions energy: -203.931 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.791 local terms energy: -112.935010 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -27.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -297.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444344 (E_RNA) where: Base-Base interactions energy: -208.133 where: short stacking energy: -86.712 Base-Backbone interact. energy: -0.035 local terms energy: -89.276666 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -255.343437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.343437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.343437 (E_RNA) where: Base-Base interactions energy: -163.699 where: short stacking energy: -70.658 Base-Backbone interact. energy: -0.129 local terms energy: -91.516321 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.669 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -197.260493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.260493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.260493 (E_RNA) where: Base-Base interactions energy: -118.240 where: short stacking energy: -56.839 Base-Backbone interact. energy: -0.415 local terms energy: -78.605615 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -17.607 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -122.218114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.218114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.218114 (E_RNA) where: Base-Base interactions energy: -51.518 where: short stacking energy: -49.020 Base-Backbone interact. energy: -0.053 local terms energy: -70.646235 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -362.218890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.218890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.218890 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.811 local terms energy: -110.288323 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -376.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.350119 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.466 local terms energy: -113.960241 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -342.132604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.132604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.132604 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -102.122 Base-Backbone interact. energy: -0.342 local terms energy: -103.890967 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -337.020830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.020830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.020830 (E_RNA) where: Base-Base interactions energy: -222.891 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.175 local terms energy: -113.955313 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.500 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -321.977795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.977795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.977795 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -104.083 Base-Backbone interact. energy: 0.466 local terms energy: -98.846508 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.227 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -316.961329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.961329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.961329 (E_RNA) where: Base-Base interactions energy: -209.143 where: short stacking energy: -91.626 Base-Backbone interact. energy: -0.482 local terms energy: -107.335496 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -16.308 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -294.068711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.068711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.068711 (E_RNA) where: Base-Base interactions energy: -200.276 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.233 local terms energy: -93.560366 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -266.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.774186 (E_RNA) where: Base-Base interactions energy: -167.957 where: short stacking energy: -80.782 Base-Backbone interact. energy: -1.109 local terms energy: -97.708428 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.110 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: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -233.458953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.458953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.458953 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.336 local terms energy: -87.191663 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -105.253788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.253788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.253788 (E_RNA) where: Base-Base interactions energy: -30.964 where: short stacking energy: -29.295 Base-Backbone interact. energy: 0.000 local terms energy: -74.289818 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: 0.893 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -366.720303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.720303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.720303 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.051 local terms energy: -124.832284 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -349.143240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.143240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.143240 (E_RNA) where: Base-Base interactions energy: -241.810 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.685 local terms energy: -106.648717 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -365.956286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.956286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.956286 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -101.450 Base-Backbone interact. energy: -0.489 local terms energy: -112.617708 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -21.414 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -335.620954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.620954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.620954 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -98.861 Base-Backbone interact. energy: 2.313 local terms energy: -109.295968 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -330.904903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.904903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.904903 (E_RNA) where: Base-Base interactions energy: -224.652 where: short stacking energy: -93.314 Base-Backbone interact. energy: -0.356 local terms energy: -105.896686 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -22.751 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -314.286872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.286872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.286872 (E_RNA) where: Base-Base interactions energy: -210.925 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.006 local terms energy: -103.356637 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -20.957 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -320.018499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.018499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.018499 (E_RNA) where: Base-Base interactions energy: -219.223 where: short stacking energy: -90.007 Base-Backbone interact. energy: -0.250 local terms energy: -100.545823 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -11.883 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -251.103847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.103847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.103847 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.100 local terms energy: -99.807896 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -247.461523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.461523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.461523 (E_RNA) where: Base-Base interactions energy: -150.727 where: short stacking energy: -66.154 Base-Backbone interact. energy: -0.495 local terms energy: -96.238709 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -119.665604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.665604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.665604 (E_RNA) where: Base-Base interactions energy: -60.347 where: short stacking energy: -57.562 Base-Backbone interact. energy: 0.813 local terms energy: -60.130853 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -363.399437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.399437 (E_RNA) where: Base-Base interactions energy: -251.212 where: short stacking energy: -97.770 Base-Backbone interact. energy: 0.825 local terms energy: -113.012757 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -350.192293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.192293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.192293 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.533 local terms energy: -117.147019 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -350.299362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.299362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.299362 (E_RNA) where: Base-Base interactions energy: -253.185 where: short stacking energy: -92.484 Base-Backbone interact. energy: -0.742 local terms energy: -96.371576 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -339.959051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.959051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.959051 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -98.787 Base-Backbone interact. energy: -1.080 local terms energy: -115.521105 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -29.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -326.564856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.564856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.564856 (E_RNA) where: Base-Base interactions energy: -216.034 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.776 local terms energy: -109.753942 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -315.270514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.270514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.270514 (E_RNA) where: Base-Base interactions energy: -211.602 where: short stacking energy: -95.379 Base-Backbone interact. energy: -0.243 local terms energy: -103.424939 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -21.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -312.796915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.796915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.796915 (E_RNA) where: Base-Base interactions energy: -215.030 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.072 local terms energy: -97.695404 where: bonds (distance) C4'-P energy: -8.871 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -31.863 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -211.721576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.721576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.721576 (E_RNA) where: Base-Base interactions energy: -118.704 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.160 local terms energy: -92.858208 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -15.140 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -255.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.158907 (E_RNA) where: Base-Base interactions energy: -181.749 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.464 local terms energy: -72.946242 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -113.020657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.020657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.020657 (E_RNA) where: Base-Base interactions energy: -45.169 where: short stacking energy: -34.818 Base-Backbone interact. energy: -0.415 local terms energy: -67.437031 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -358.855758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.855758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.855758 (E_RNA) where: Base-Base interactions energy: -249.441 where: short stacking energy: -101.612 Base-Backbone interact. energy: -0.695 local terms energy: -108.720022 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -367.179698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.179698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.179698 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.260 local terms energy: -118.130098 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -23.126 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -354.987973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.987973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.987973 (E_RNA) where: Base-Base interactions energy: -240.358 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.086 local terms energy: -114.543174 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -352.944325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.944325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.944325 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -111.461 Base-Backbone interact. energy: -0.813 local terms energy: -109.304757 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.157 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -316.451664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.451664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.451664 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -92.669 Base-Backbone interact. energy: 0.162 local terms energy: -100.317744 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -21.726 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -318.454277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.454277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.454277 (E_RNA) where: Base-Base interactions energy: -213.854 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.615 local terms energy: -103.985308 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -303.965796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965796 (E_RNA) where: Base-Base interactions energy: -212.587 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.006 local terms energy: -91.373356 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -250.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.452996 (E_RNA) where: Base-Base interactions energy: -163.805 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.139 local terms energy: -86.508864 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -14.045 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -216.095179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.095179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.095179 (E_RNA) where: Base-Base interactions energy: -140.090 where: short stacking energy: -54.740 Base-Backbone interact. energy: -0.272 local terms energy: -75.732895 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -115.489912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.489912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.489912 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -37.805 Base-Backbone interact. energy: 1.436 local terms energy: -70.527995 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -2.248 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: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -373.759428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.759428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.759428 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.734 local terms energy: -114.650592 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -24.352 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -345.022464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022464 (E_RNA) where: Base-Base interactions energy: -246.234 where: short stacking energy: -102.894 Base-Backbone interact. energy: -0.278 local terms energy: -98.510008 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -349.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.353024 (E_RNA) where: Base-Base interactions energy: -230.203 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.048 local terms energy: -119.102305 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -15.859 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -338.667332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.667332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.667332 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.272 local terms energy: -108.305558 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -30.702 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -328.718145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.718145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.718145 (E_RNA) where: Base-Base interactions energy: -230.138 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.345 local terms energy: -98.235294 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.677 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -313.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.095903 (E_RNA) where: Base-Base interactions energy: -213.294 where: short stacking energy: -96.769 Base-Backbone interact. energy: -0.350 local terms energy: -99.451977 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -20.835 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -293.142950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.142950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.142950 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -82.147 Base-Backbone interact. energy: -0.035 local terms energy: -105.676806 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.075 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -259.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.292197 (E_RNA) where: Base-Base interactions energy: -173.848 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.213 local terms energy: -85.231410 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -16.946 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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -235.169939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.169939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169939 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -69.721 Base-Backbone interact. energy: 0.132 local terms energy: -85.978195 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -15.208 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -118.022472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022472 (E_RNA) where: Base-Base interactions energy: -50.700 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.230 local terms energy: -67.092828 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -367.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.976650 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -98.597 Base-Backbone interact. energy: 0.111 local terms energy: -110.724355 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -25.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -353.776194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.776194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776194 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -109.491 Base-Backbone interact. energy: 0.558 local terms energy: -118.067444 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -21.666 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -348.023505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.023505 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -92.900 Base-Backbone interact. energy: -1.044 local terms energy: -112.590921 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -343.852080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.852080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.852080 (E_RNA) where: Base-Base interactions energy: -231.681 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.079 local terms energy: -112.091958 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -31.494 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -331.077532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.077532 (E_RNA) where: Base-Base interactions energy: -221.376 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.032 local terms energy: -109.668775 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -314.129431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.129431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.129431 (E_RNA) where: Base-Base interactions energy: -216.323 where: short stacking energy: -77.449 Base-Backbone interact. energy: 2.004 local terms energy: -99.811248 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -322.048734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.048734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.048734 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -92.989 Base-Backbone interact. energy: -0.297 local terms energy: -112.443689 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.995 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -270.617831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.617831 (E_RNA) where: Base-Base interactions energy: -180.672 where: short stacking energy: -86.759 Base-Backbone interact. energy: 2.752 local terms energy: -92.698115 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -199.831617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.831617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.831617 (E_RNA) where: Base-Base interactions energy: -134.261 where: short stacking energy: -66.258 Base-Backbone interact. energy: 0.053 local terms energy: -65.623512 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -13.185 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -119.578817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.578817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.578817 (E_RNA) where: Base-Base interactions energy: -52.485 where: short stacking energy: -48.386 Base-Backbone interact. energy: 0.069 local terms energy: -67.163107 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -6.741 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -355.786914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.786914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.786914 (E_RNA) where: Base-Base interactions energy: -236.649 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.106 local terms energy: -119.032535 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -369.139521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.139521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.139521 (E_RNA) where: Base-Base interactions energy: -254.826 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.855 local terms energy: -113.458594 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -344.383698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.383698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.383698 (E_RNA) where: Base-Base interactions energy: -241.621 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.316 local terms energy: -102.446546 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -350.585738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.585738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.585738 (E_RNA) where: Base-Base interactions energy: -237.832 where: short stacking energy: -114.449 Base-Backbone interact. energy: -1.496 local terms energy: -111.258283 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -32.471 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -317.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.834647 (E_RNA) where: Base-Base interactions energy: -226.534 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.189 local terms energy: -91.111611 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -18.944 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: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -312.681006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.681006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.681006 (E_RNA) where: Base-Base interactions energy: -212.216 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.874 local terms energy: -99.590916 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -20.543 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -264.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.685701 (E_RNA) where: Base-Base interactions energy: -175.562 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.497 local terms energy: -88.626769 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -295.709632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.709632 (E_RNA) where: Base-Base interactions energy: -203.556 where: short stacking energy: -89.268 Base-Backbone interact. energy: -1.437 local terms energy: -90.716421 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -18.759 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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -132.583797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.583797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583797 (E_RNA) where: Base-Base interactions energy: -73.601 where: short stacking energy: -39.285 Base-Backbone interact. energy: -0.262 local terms energy: -58.720831 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -1.952 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -185.141928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.141928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.141928 (E_RNA) where: Base-Base interactions energy: -98.126 where: short stacking energy: -54.239 Base-Backbone interact. energy: -0.767 local terms energy: -86.248496 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -10.268 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -355.796997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.796997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.796997 (E_RNA) where: Base-Base interactions energy: -240.161 where: short stacking energy: -108.181 Base-Backbone interact. energy: 0.908 local terms energy: -116.544332 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -366.982344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.982344 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.454 local terms energy: -113.773263 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -351.016540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.016540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.016540 (E_RNA) where: Base-Base interactions energy: -244.160 where: short stacking energy: -98.639 Base-Backbone interact. energy: -0.322 local terms energy: -106.534534 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -354.818345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.818345 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.696 local terms energy: -112.968396 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -328.165563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.165563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.165563 (E_RNA) where: Base-Base interactions energy: -214.878 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.010 local terms energy: -113.277169 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -304.523217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.523217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.523217 (E_RNA) where: Base-Base interactions energy: -201.670 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.420 local terms energy: -102.432940 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -15.954 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -292.579223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.579223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.579223 (E_RNA) where: Base-Base interactions energy: -196.888 where: short stacking energy: -105.401 Base-Backbone interact. energy: 0.190 local terms energy: -95.881685 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.112 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -293.785126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.785126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.785126 (E_RNA) where: Base-Base interactions energy: -201.012 where: short stacking energy: -83.352 Base-Backbone interact. energy: -0.487 local terms energy: -92.286582 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -23.131 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -129.188780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.188780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.188780 (E_RNA) where: Base-Base interactions energy: -61.117 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.168 local terms energy: -67.903162 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -2.450 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: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -181.701388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.701388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.701388 (E_RNA) where: Base-Base interactions energy: -101.915 where: short stacking energy: -52.031 Base-Backbone interact. energy: -0.129 local terms energy: -79.657072 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -372.694781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.694781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.694781 (E_RNA) where: Base-Base interactions energy: -261.795 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.448 local terms energy: -110.451288 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -351.100294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100294 (E_RNA) where: Base-Base interactions energy: -237.989 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.798 local terms energy: -112.312774 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -348.836196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.836196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.836196 (E_RNA) where: Base-Base interactions energy: -239.649 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.139 local terms energy: -109.048401 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -338.482919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.482919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482919 (E_RNA) where: Base-Base interactions energy: -234.538 where: short stacking energy: -90.037 Base-Backbone interact. energy: -0.128 local terms energy: -103.816620 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -309.927976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.927976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.927976 (E_RNA) where: Base-Base interactions energy: -200.288 where: short stacking energy: -85.400 Base-Backbone interact. energy: -0.007 local terms energy: -109.632814 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -310.695997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.695997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.695997 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -91.379 Base-Backbone interact. energy: 0.055 local terms energy: -106.854698 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -312.159080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.159080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159080 (E_RNA) where: Base-Base interactions energy: -220.027 where: short stacking energy: -99.132 Base-Backbone interact. energy: -0.653 local terms energy: -91.479192 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.135 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: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -273.707919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.707919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.707919 (E_RNA) where: Base-Base interactions energy: -166.172 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.916 local terms energy: -106.620188 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -206.893579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.893579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.893579 (E_RNA) where: Base-Base interactions energy: -120.939 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.046 local terms energy: -85.908882 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -158.332433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.332433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.332433 (E_RNA) where: Base-Base interactions energy: -74.046 where: short stacking energy: -44.611 Base-Backbone interact. energy: -1.170 local terms energy: -83.116616 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -372.864209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.864209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.864209 (E_RNA) where: Base-Base interactions energy: -258.990 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.661 local terms energy: -113.213355 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -18.492 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -350.128137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.128137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.128137 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -102.220 Base-Backbone interact. energy: -0.248 local terms energy: -114.715122 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -345.285014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.285014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.285014 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -107.806 Base-Backbone interact. energy: -0.651 local terms energy: -110.784139 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -32.548 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -349.130617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.130617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.130617 (E_RNA) where: Base-Base interactions energy: -232.892 where: short stacking energy: -101.757 Base-Backbone interact. energy: -0.419 local terms energy: -115.819772 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -25.298 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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -301.941889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.941889 (E_RNA) where: Base-Base interactions energy: -205.269 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.150 local terms energy: -96.522075 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -324.763977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.763977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.763977 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.369 local terms energy: -103.620428 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -23.610 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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -307.877873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.877873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.877873 (E_RNA) where: Base-Base interactions energy: -217.390 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.042 local terms energy: -90.445773 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -13.424 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -223.155773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.155773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.155773 (E_RNA) where: Base-Base interactions energy: -132.811 where: short stacking energy: -64.615 Base-Backbone interact. energy: -0.335 local terms energy: -90.009902 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -268.403481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.403481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.403481 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -89.390 Base-Backbone interact. energy: -0.446 local terms energy: -92.021598 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -175.234720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.234720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.234720 (E_RNA) where: Base-Base interactions energy: -99.968 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.644 local terms energy: -74.622619 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -364.027688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027688 (E_RNA) where: Base-Base interactions energy: -252.110 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.282 local terms energy: -111.635573 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.442 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: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -337.714852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.714852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.714852 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -94.379 Base-Backbone interact. energy: -0.579 local terms energy: -110.350431 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -348.436144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.436144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.436144 (E_RNA) where: Base-Base interactions energy: -237.439 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.233 local terms energy: -110.764435 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -332.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.739696 (E_RNA) where: Base-Base interactions energy: -219.728 where: short stacking energy: -104.179 Base-Backbone interact. energy: -0.776 local terms energy: -112.235559 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.660 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -320.165008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.165008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.165008 (E_RNA) where: Base-Base interactions energy: -213.724 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.596 local terms energy: -105.845388 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -328.060330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.060330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.060330 (E_RNA) where: Base-Base interactions energy: -218.783 where: short stacking energy: -97.984 Base-Backbone interact. energy: 2.858 local terms energy: -112.135469 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -307.679519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.679519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.679519 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -97.419 Base-Backbone interact. energy: -0.172 local terms energy: -94.502807 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -208.653804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.653804 (E_RNA) where: Base-Base interactions energy: -119.383 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.376 local terms energy: -88.894772 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -11.468 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -260.397141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.397141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.397141 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.791 local terms energy: -94.338970 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -170.079532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.079532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.079532 (E_RNA) where: Base-Base interactions energy: -100.777 where: short stacking energy: -57.867 Base-Backbone interact. energy: 0.738 local terms energy: -70.040163 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -7.783 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: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -377.018951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.018951 (E_RNA) where: Base-Base interactions energy: -264.251 where: short stacking energy: -103.764 Base-Backbone interact. energy: -0.071 local terms energy: -112.697412 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -357.262000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262000 (E_RNA) where: Base-Base interactions energy: -238.789 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.127 local terms energy: -118.346074 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -340.967988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.967988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.967988 (E_RNA) where: Base-Base interactions energy: -224.455 where: short stacking energy: -98.079 Base-Backbone interact. energy: -0.067 local terms energy: -116.445729 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -335.550727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.550727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.550727 (E_RNA) where: Base-Base interactions energy: -223.762 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.006 local terms energy: -111.782871 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -30.602 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: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -330.170744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.170744 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -98.150 Base-Backbone interact. energy: -0.036 local terms energy: -112.937333 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -327.354776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.354776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.354776 (E_RNA) where: Base-Base interactions energy: -211.432 where: short stacking energy: -95.151 Base-Backbone interact. energy: -0.006 local terms energy: -115.916600 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -30.573 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -313.445404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.445404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.445404 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -94.993 Base-Backbone interact. energy: -0.510 local terms energy: -101.322702 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.203 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: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -264.646497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.646497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.646497 (E_RNA) where: Base-Base interactions energy: -167.026 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.727 local terms energy: -96.893346 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -18.387 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -238.963036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.963036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.963036 (E_RNA) where: Base-Base interactions energy: -159.812 where: short stacking energy: -65.015 Base-Backbone interact. energy: -1.793 local terms energy: -77.358253 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -163.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.012177 (E_RNA) where: Base-Base interactions energy: -88.303 where: short stacking energy: -49.189 Base-Backbone interact. energy: -0.129 local terms energy: -74.580706 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -349.663181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.663181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.663181 (E_RNA) where: Base-Base interactions energy: -239.885 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.404 local terms energy: -109.374817 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -371.681225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.681225 (E_RNA) where: Base-Base interactions energy: -267.346 where: short stacking energy: -96.488 Base-Backbone interact. energy: -1.358 local terms energy: -102.977052 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -345.814240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.814240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.814240 (E_RNA) where: Base-Base interactions energy: -231.267 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.431 local terms energy: -114.116226 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -324.805478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.805478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.805478 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -94.489 Base-Backbone interact. energy: 0.188 local terms energy: -102.504949 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -16.552 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -340.147736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.147736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.147736 (E_RNA) where: Base-Base interactions energy: -230.297 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.010 local terms energy: -109.840599 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -20.350 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -317.752429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.752429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.752429 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -97.022 Base-Backbone interact. energy: -0.019 local terms energy: -106.822577 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -308.995476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.995476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.995476 (E_RNA) where: Base-Base interactions energy: -218.991 where: short stacking energy: -98.653 Base-Backbone interact. energy: 0.584 local terms energy: -90.588732 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -270.205733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.205733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.205733 (E_RNA) where: Base-Base interactions energy: -174.951 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.601 local terms energy: -94.654095 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -25.094 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -209.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.256679 (E_RNA) where: Base-Base interactions energy: -127.273 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.409 local terms energy: -81.574514 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -7.366 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: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -160.574704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.574704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.574704 (E_RNA) where: Base-Base interactions energy: -93.158 where: short stacking energy: -50.954 Base-Backbone interact. energy: 2.413 local terms energy: -69.829485 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -373.626817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.626817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.626817 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -103.204 Base-Backbone interact. energy: -1.523 local terms energy: -117.009577 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -368.784418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.784418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.784418 (E_RNA) where: Base-Base interactions energy: -245.900 where: short stacking energy: -111.387 Base-Backbone interact. energy: -1.747 local terms energy: -121.137403 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -358.999937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.999937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.999937 (E_RNA) where: Base-Base interactions energy: -256.192 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.254 local terms energy: -102.553701 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -322.249312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.249312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.249312 (E_RNA) where: Base-Base interactions energy: -209.253 where: short stacking energy: -94.104 Base-Backbone interact. energy: -0.179 local terms energy: -112.816342 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.810 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -327.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.166349 (E_RNA) where: Base-Base interactions energy: -218.319 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.195 local terms energy: -108.652615 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -315.809847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.809847 (E_RNA) where: Base-Base interactions energy: -216.717 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.078 local terms energy: -99.014579 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -309.012058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.012058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.012058 (E_RNA) where: Base-Base interactions energy: -213.491 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.117 local terms energy: -95.404289 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -265.761116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.761116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761116 (E_RNA) where: Base-Base interactions energy: -164.111 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.027 local terms energy: -101.622741 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.643 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: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -174.417548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.417548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.417548 (E_RNA) where: Base-Base interactions energy: -104.987 where: short stacking energy: -49.200 Base-Backbone interact. energy: -0.458 local terms energy: -68.972953 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -179.265483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.265483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.265483 (E_RNA) where: Base-Base interactions energy: -105.609 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.217 local terms energy: -73.439149 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -8.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -377.438904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.438904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438904 (E_RNA) where: Base-Base interactions energy: -255.631 where: short stacking energy: -97.002 Base-Backbone interact. energy: -1.396 local terms energy: -120.411558 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -355.162793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.162793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.162793 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.276 local terms energy: -113.761628 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -341.026729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.026729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.026729 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.159 local terms energy: -109.215770 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -22.289 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -357.002443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.002443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.002443 (E_RNA) where: Base-Base interactions energy: -247.895 where: short stacking energy: -100.313 Base-Backbone interact. energy: -0.718 local terms energy: -108.389785 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -330.500494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.500494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.500494 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.111 local terms energy: -108.814464 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -312.318337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.318337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.318337 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.202 local terms energy: -102.231640 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -26.374 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: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -306.115363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.115363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.115363 (E_RNA) where: Base-Base interactions energy: -213.998 where: short stacking energy: -86.219 Base-Backbone interact. energy: 0.129 local terms energy: -92.246670 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -263.444061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.444061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.444061 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.946 local terms energy: -93.830568 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -181.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.328078 (E_RNA) where: Base-Base interactions energy: -107.881 where: short stacking energy: -63.912 Base-Backbone interact. energy: 1.639 local terms energy: -75.086101 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -155.445012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.445012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.445012 (E_RNA) where: Base-Base interactions energy: -82.651 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.306 local terms energy: -72.487177 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -6.064 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -371.808514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.808514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.808514 (E_RNA) where: Base-Base interactions energy: -259.095 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.532 local terms energy: -112.181747 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -360.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.966413 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.135 local terms energy: -125.508096 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -31.603 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: 417 Temperature: 1.000000 Total energy: -338.469849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.469849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.469849 (E_RNA) where: Base-Base interactions energy: -232.470 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.432 local terms energy: -105.567675 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -355.628157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.628157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.628157 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.156 local terms energy: -106.586768 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -327.239076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.239076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.239076 (E_RNA) where: Base-Base interactions energy: -222.000 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.122 local terms energy: -105.116663 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.408 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -317.847980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.847980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.847980 (E_RNA) where: Base-Base interactions energy: -213.736 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.979 local terms energy: -103.133076 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -317.817158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.817158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.817158 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.203 local terms energy: -98.410579 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -12.698 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -269.820234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.820234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.820234 (E_RNA) where: Base-Base interactions energy: -190.821 where: short stacking energy: -81.025 Base-Backbone interact. energy: -1.081 local terms energy: -77.918377 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -188.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.690918 (E_RNA) where: Base-Base interactions energy: -111.053 where: short stacking energy: -62.940 Base-Backbone interact. energy: 5.154 local terms energy: -82.792249 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -143.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.286863 (E_RNA) where: Base-Base interactions energy: -71.737 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.586 local terms energy: -70.964240 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -12.416 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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -370.641774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.641774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.641774 (E_RNA) where: Base-Base interactions energy: -247.271 where: short stacking energy: -113.097 Base-Backbone interact. energy: -0.015 local terms energy: -123.355241 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -364.277652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.277652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.277652 (E_RNA) where: Base-Base interactions energy: -257.277 where: short stacking energy: -103.950 Base-Backbone interact. energy: -1.007 local terms energy: -105.993229 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -13.955 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -358.493637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.493637 (E_RNA) where: Base-Base interactions energy: -255.301 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.139 local terms energy: -103.054339 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -326.449415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.449415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.449415 (E_RNA) where: Base-Base interactions energy: -214.972 where: short stacking energy: -99.443 Base-Backbone interact. energy: 0.274 local terms energy: -111.751903 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -338.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.038821 (E_RNA) where: Base-Base interactions energy: -225.482 where: short stacking energy: -99.044 Base-Backbone interact. energy: -0.006 local terms energy: -112.551303 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -319.986838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.986838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.986838 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.636 local terms energy: -98.099011 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -279.999436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999436 (E_RNA) where: Base-Base interactions energy: -182.644 where: short stacking energy: -73.690 Base-Backbone interact. energy: -1.934 local terms energy: -95.421063 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -293.240486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.240486 (E_RNA) where: Base-Base interactions energy: -202.726 where: short stacking energy: -80.134 Base-Backbone interact. energy: -0.990 local terms energy: -89.524894 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -163.460762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.460762 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.843 local terms energy: -69.692457 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -169.394837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.394837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.394837 (E_RNA) where: Base-Base interactions energy: -104.354 where: short stacking energy: -60.685 Base-Backbone interact. energy: -0.913 local terms energy: -64.128002 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -4.558 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -356.614276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.614276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.614276 (E_RNA) where: Base-Base interactions energy: -243.497 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.108 local terms energy: -113.009548 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -30.298 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -370.426509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.426509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.426509 (E_RNA) where: Base-Base interactions energy: -267.860 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.191 local terms energy: -102.375462 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -16.283 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -359.502818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.502818 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.284 local terms energy: -111.896166 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -332.413378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.413378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.413378 (E_RNA) where: Base-Base interactions energy: -218.126 where: short stacking energy: -98.586 Base-Backbone interact. energy: -1.673 local terms energy: -112.613957 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.549 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -336.367409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.367409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.367409 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.107 local terms energy: -115.320960 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -265.862947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.862947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.862947 (E_RNA) where: Base-Base interactions energy: -171.014 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.140 local terms energy: -94.708556 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -311.168381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.168381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.168381 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.142 local terms energy: -92.686695 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.916 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -246.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.864495 (E_RNA) where: Base-Base interactions energy: -169.196 where: short stacking energy: -82.119 Base-Backbone interact. energy: -0.900 local terms energy: -76.767825 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -166.711409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.711409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.711409 (E_RNA) where: Base-Base interactions energy: -88.775 where: short stacking energy: -53.204 Base-Backbone interact. energy: -0.560 local terms energy: -77.376438 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -147.788876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.788876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.788876 (E_RNA) where: Base-Base interactions energy: -72.678 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.915 local terms energy: -74.196091 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -378.733260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.733260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.733260 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -99.322 Base-Backbone interact. energy: -0.122 local terms energy: -114.802018 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -350.801323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.801323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.801323 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -108.522 Base-Backbone interact. energy: -0.447 local terms energy: -116.326256 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -362.449738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.449738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.449738 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -98.712 Base-Backbone interact. energy: -1.111 local terms energy: -111.146760 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -330.047151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.047151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.047151 (E_RNA) where: Base-Base interactions energy: -214.188 where: short stacking energy: -96.749 Base-Backbone interact. energy: -0.017 local terms energy: -115.842655 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -284.887610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.887610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.887610 (E_RNA) where: Base-Base interactions energy: -187.706 where: short stacking energy: -98.052 Base-Backbone interact. energy: -0.005 local terms energy: -97.177265 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -309.032774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.032774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.032774 (E_RNA) where: Base-Base interactions energy: -204.962 where: short stacking energy: -91.723 Base-Backbone interact. energy: -1.152 local terms energy: -102.919090 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -300.712548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.712548 (E_RNA) where: Base-Base interactions energy: -211.993 where: short stacking energy: -93.189 Base-Backbone interact. energy: 0.143 local terms energy: -88.863021 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -264.191665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.191665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.191665 (E_RNA) where: Base-Base interactions energy: -168.763 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.153 local terms energy: -95.275259 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -14.406 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -180.322036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.322036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.322036 (E_RNA) where: Base-Base interactions energy: -110.459 where: short stacking energy: -65.617 Base-Backbone interact. energy: -0.126 local terms energy: -69.737010 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -9.414 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: 420 Temperature: 1.350000 Total energy: -154.535115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.535115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.535115 (E_RNA) where: Base-Base interactions energy: -82.136 where: short stacking energy: -42.688 Base-Backbone interact. energy: -1.610 local terms energy: -70.789045 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -382.834066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.834066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.834066 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -100.749 Base-Backbone interact. energy: 1.117 local terms energy: -122.361645 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.121 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -373.062830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.062830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062830 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.843 local terms energy: -125.926517 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.600 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: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -353.293803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.293803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.293803 (E_RNA) where: Base-Base interactions energy: -234.265 where: short stacking energy: -107.533 Base-Backbone interact. energy: -0.103 local terms energy: -118.925023 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.949 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: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -337.061049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.061049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.061049 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.917 local terms energy: -116.324309 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -294.685885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.685885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.685885 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.010 local terms energy: -100.564005 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -309.258885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.258885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.258885 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -94.748 Base-Backbone interact. energy: 1.330 local terms energy: -89.418607 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -303.813647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.813647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.813647 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.437 local terms energy: -93.890107 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -253.455927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.455927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.455927 (E_RNA) where: Base-Base interactions energy: -160.199 where: short stacking energy: -74.568 Base-Backbone interact. energy: -1.409 local terms energy: -91.848145 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -22.144 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -176.692918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.692918 (E_RNA) where: Base-Base interactions energy: -94.156 where: short stacking energy: -67.875 Base-Backbone interact. energy: -0.077 local terms energy: -82.459488 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -14.748 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -129.337343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.337343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.337343 (E_RNA) where: Base-Base interactions energy: -53.607 where: short stacking energy: -46.030 Base-Backbone interact. energy: -0.157 local terms energy: -75.573010 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -380.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.855894 (E_RNA) where: Base-Base interactions energy: -270.070 where: short stacking energy: -103.033 Base-Backbone interact. energy: -1.042 local terms energy: -109.743732 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.700 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -372.443093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.443093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.443093 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.679 local terms energy: -112.017502 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -324.581159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.581159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.581159 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -99.953 Base-Backbone interact. energy: 0.946 local terms energy: -97.549013 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -324.348846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.348846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.348846 (E_RNA) where: Base-Base interactions energy: -210.526 where: short stacking energy: -100.232 Base-Backbone interact. energy: -0.098 local terms energy: -113.724629 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -315.631070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.631070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.631070 (E_RNA) where: Base-Base interactions energy: -215.188 where: short stacking energy: -102.151 Base-Backbone interact. energy: 0.139 local terms energy: -100.582181 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -285.697575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.697575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.697575 (E_RNA) where: Base-Base interactions energy: -192.013 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.111 local terms energy: -93.573928 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -311.982534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.982534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.982534 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -96.892 Base-Backbone interact. energy: 1.028 local terms energy: -99.148661 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -238.452476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.452476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.452476 (E_RNA) where: Base-Base interactions energy: -145.819 where: short stacking energy: -72.102 Base-Backbone interact. energy: 0.354 local terms energy: -92.987673 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -117.614701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.614701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.614701 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.751 local terms energy: -65.400948 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -0.826 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -126.724007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.724007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.724007 (E_RNA) where: Base-Base interactions energy: -46.730 where: short stacking energy: -41.885 Base-Backbone interact. energy: -0.547 local terms energy: -79.446551 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -381.890344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.890344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.890344 (E_RNA) where: Base-Base interactions energy: -260.836 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.090 local terms energy: -120.964039 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -373.206892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.206892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.206892 (E_RNA) where: Base-Base interactions energy: -261.093 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.578 local terms energy: -111.535559 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -352.933942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.933942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.933942 (E_RNA) where: Base-Base interactions energy: -235.175 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.271 local terms energy: -117.487518 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -340.797731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797731 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.088 local terms energy: -106.487591 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -33.085 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -323.634844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.634844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.634844 (E_RNA) where: Base-Base interactions energy: -227.050 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.679 local terms energy: -95.905401 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -321.059236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.059236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.059236 (E_RNA) where: Base-Base interactions energy: -215.532 where: short stacking energy: -73.233 Base-Backbone interact. energy: -0.288 local terms energy: -105.239242 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -264.964323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.964323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.964323 (E_RNA) where: Base-Base interactions energy: -170.822 where: short stacking energy: -75.979 Base-Backbone interact. energy: -1.209 local terms energy: -92.932913 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -262.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.629502 (E_RNA) where: Base-Base interactions energy: -157.461 where: short stacking energy: -88.621 Base-Backbone interact. energy: -1.319 local terms energy: -103.849941 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -22.365 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: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -134.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.908141 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -48.098 Base-Backbone interact. energy: -0.142 local terms energy: -63.438227 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -114.367417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.367417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.367417 (E_RNA) where: Base-Base interactions energy: -51.664 where: short stacking energy: -51.664 Base-Backbone interact. energy: 3.687 local terms energy: -66.389690 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -376.427239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.427239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.427239 (E_RNA) where: Base-Base interactions energy: -268.420 where: short stacking energy: -101.090 Base-Backbone interact. energy: 3.492 local terms energy: -111.499241 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -374.573882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.573882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.573882 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -98.888 Base-Backbone interact. energy: 0.610 local terms energy: -104.732585 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -12.416 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -348.333506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.333506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.333506 (E_RNA) where: Base-Base interactions energy: -242.554 where: short stacking energy: -101.907 Base-Backbone interact. energy: 0.244 local terms energy: -106.022826 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -346.493424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.493424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.493424 (E_RNA) where: Base-Base interactions energy: -235.644 where: short stacking energy: -110.517 Base-Backbone interact. energy: -0.296 local terms energy: -110.553381 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.858 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -320.747338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747338 (E_RNA) where: Base-Base interactions energy: -220.561 where: short stacking energy: -100.072 Base-Backbone interact. energy: -0.240 local terms energy: -99.946189 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -337.483231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.483231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.483231 (E_RNA) where: Base-Base interactions energy: -222.800 where: short stacking energy: -101.960 Base-Backbone interact. energy: -0.068 local terms energy: -114.615432 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -271.682694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.682694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.682694 (E_RNA) where: Base-Base interactions energy: -172.946 where: short stacking energy: -78.082 Base-Backbone interact. energy: -0.437 local terms energy: -98.298825 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -11.811 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -243.402907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.402907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.402907 (E_RNA) where: Base-Base interactions energy: -151.442 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.342 local terms energy: -91.618932 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -114.994583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.994583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.994583 (E_RNA) where: Base-Base interactions energy: -32.689 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.136 local terms energy: -82.169456 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -114.149056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.149056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.149056 (E_RNA) where: Base-Base interactions energy: -37.852 where: short stacking energy: -37.829 Base-Backbone interact. energy: -0.091 local terms energy: -76.206131 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -3.150 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -378.604645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604645 (E_RNA) where: Base-Base interactions energy: -268.066 where: short stacking energy: -96.844 Base-Backbone interact. energy: -1.116 local terms energy: -109.422723 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -384.599622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.599622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599622 (E_RNA) where: Base-Base interactions energy: -267.816 where: short stacking energy: -106.830 Base-Backbone interact. energy: -0.170 local terms energy: -116.614175 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.571 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -334.111183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.111183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.111183 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -90.416 Base-Backbone interact. energy: -0.806 local terms energy: -100.262077 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -325.299497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.299497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.299497 (E_RNA) where: Base-Base interactions energy: -221.834 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.013 local terms energy: -103.452699 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -337.880324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.880324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880324 (E_RNA) where: Base-Base interactions energy: -227.141 where: short stacking energy: -99.600 Base-Backbone interact. energy: 0.439 local terms energy: -111.178022 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -332.322891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.322891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.322891 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -103.276 Base-Backbone interact. energy: 0.136 local terms energy: -107.817702 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -10.648 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: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -277.343377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.343377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.343377 (E_RNA) where: Base-Base interactions energy: -169.828 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.005 local terms energy: -107.509959 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -262.517030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.517030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.517030 (E_RNA) where: Base-Base interactions energy: -166.922 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.311 local terms energy: -95.284154 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -134.514036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.514036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.514036 (E_RNA) where: Base-Base interactions energy: -62.428 where: short stacking energy: -46.114 Base-Backbone interact. energy: 1.229 local terms energy: -73.314562 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -136.506808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.506808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.506808 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.053 local terms energy: -67.204601 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -390.136168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136168 (E_RNA) where: Base-Base interactions energy: -270.744 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.861 local terms energy: -118.530800 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -25.863 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -365.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774065 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.443 local terms energy: -109.294636 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -341.330978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.330978 (E_RNA) where: Base-Base interactions energy: -226.337 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.618 local terms energy: -114.376490 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -331.202803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.202803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.202803 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.026 local terms energy: -109.446046 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -325.404147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.404147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.404147 (E_RNA) where: Base-Base interactions energy: -223.657 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.204 local terms energy: -101.542740 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -307.617436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.617436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.617436 (E_RNA) where: Base-Base interactions energy: -215.535 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.466 local terms energy: -91.616572 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.309 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: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -273.125504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.125504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.125504 (E_RNA) where: Base-Base interactions energy: -181.520 where: short stacking energy: -91.049 Base-Backbone interact. energy: 0.142 local terms energy: -91.747487 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -10.037 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -255.950044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.950044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.950044 (E_RNA) where: Base-Base interactions energy: -166.577 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.796 local terms energy: -88.577471 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -160.156505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.156505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.156505 (E_RNA) where: Base-Base interactions energy: -92.627 where: short stacking energy: -59.357 Base-Backbone interact. energy: -0.355 local terms energy: -67.175231 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -6.174 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: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -110.719664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.719664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.719664 (E_RNA) where: Base-Base interactions energy: -37.669 where: short stacking energy: -31.091 Base-Backbone interact. energy: -0.390 local terms energy: -72.660079 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -378.159208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.159208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.159208 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.466 local terms energy: -108.652194 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -373.116933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.116933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.116933 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.337 local terms energy: -117.911613 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -337.611077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.611077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.611077 (E_RNA) where: Base-Base interactions energy: -232.483 where: short stacking energy: -99.379 Base-Backbone interact. energy: -0.832 local terms energy: -104.295599 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -339.269798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.269798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269798 (E_RNA) where: Base-Base interactions energy: -231.132 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.258 local terms energy: -107.879688 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -327.595982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.595982 (E_RNA) where: Base-Base interactions energy: -224.608 where: short stacking energy: -94.188 Base-Backbone interact. energy: -0.218 local terms energy: -102.770155 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -292.888375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.888375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.888375 (E_RNA) where: Base-Base interactions energy: -185.025 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.004 local terms energy: -107.859489 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -303.802343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.802343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.802343 (E_RNA) where: Base-Base interactions energy: -207.840 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.316 local terms energy: -95.646294 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -12.714 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -245.253204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.253204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.253204 (E_RNA) where: Base-Base interactions energy: -149.065 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.325 local terms energy: -95.862376 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -169.203439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.203439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.203439 (E_RNA) where: Base-Base interactions energy: -93.430 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.198 local terms energy: -75.575682 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: 2.151 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -104.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005591 (E_RNA) where: Base-Base interactions energy: -47.497 where: short stacking energy: -21.691 Base-Backbone interact. energy: 0.692 local terms energy: -57.200075 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: 4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -379.026405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.026405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.026405 (E_RNA) where: Base-Base interactions energy: -274.999 where: short stacking energy: -104.935 Base-Backbone interact. energy: 0.214 local terms energy: -104.242117 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -369.713823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.713823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.713823 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -94.549 Base-Backbone interact. energy: -1.551 local terms energy: -109.655785 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -25.752 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -342.007013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.007013 (E_RNA) where: Base-Base interactions energy: -225.436 where: short stacking energy: -101.348 Base-Backbone interact. energy: -0.042 local terms energy: -116.528464 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -332.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.535410 (E_RNA) where: Base-Base interactions energy: -229.368 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.403 local terms energy: -102.764707 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -323.959232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.959232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.959232 (E_RNA) where: Base-Base interactions energy: -219.059 where: short stacking energy: -99.035 Base-Backbone interact. energy: -0.971 local terms energy: -103.929186 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -287.344465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.344465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.344465 (E_RNA) where: Base-Base interactions energy: -191.050 where: short stacking energy: -84.908 Base-Backbone interact. energy: 0.234 local terms energy: -96.528772 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -305.684431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.684431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.684431 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.137 local terms energy: -100.578219 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -238.216550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.216550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.216550 (E_RNA) where: Base-Base interactions energy: -153.135 where: short stacking energy: -72.715 Base-Backbone interact. energy: 0.043 local terms energy: -85.125335 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -14.514 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: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -133.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.627934 (E_RNA) where: Base-Base interactions energy: -50.553 where: short stacking energy: -50.553 Base-Backbone interact. energy: -0.258 local terms energy: -82.816876 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -148.848805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.848805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.848805 (E_RNA) where: Base-Base interactions energy: -77.359 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.823 local terms energy: -70.666576 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -4.183 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -389.959469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959469 (E_RNA) where: Base-Base interactions energy: -268.638 where: short stacking energy: -101.987 Base-Backbone interact. energy: -0.262 local terms energy: -121.059288 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -368.137974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.137974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.137974 (E_RNA) where: Base-Base interactions energy: -249.098 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.332 local terms energy: -118.707722 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -25.291 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -344.145456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.145456 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.236 local terms energy: -111.708133 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -344.207313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.207313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.207313 (E_RNA) where: Base-Base interactions energy: -231.258 where: short stacking energy: -93.944 Base-Backbone interact. energy: -1.906 local terms energy: -111.042462 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -325.513202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.513202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.513202 (E_RNA) where: Base-Base interactions energy: -214.130 where: short stacking energy: -93.081 Base-Backbone interact. energy: -3.099 local terms energy: -108.284255 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -318.248408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.248408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.248408 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -100.766 Base-Backbone interact. energy: -0.494 local terms energy: -100.131321 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -24.287 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: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -265.740020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.740020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.740020 (E_RNA) where: Base-Base interactions energy: -165.582 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.669 local terms energy: -99.488458 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -17.928 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: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -244.697362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.697362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.697362 (E_RNA) where: Base-Base interactions energy: -153.695 where: short stacking energy: -73.590 Base-Backbone interact. energy: -0.358 local terms energy: -90.643978 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -113.137650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.137650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.137650 (E_RNA) where: Base-Base interactions energy: -39.360 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.070 local terms energy: -73.707345 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -116.893588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.893588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.893588 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -37.680 Base-Backbone interact. energy: -0.395 local terms energy: -73.568927 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: 0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -388.700811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700811 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.231 local terms energy: -120.292232 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -377.908965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.908965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.908965 (E_RNA) where: Base-Base interactions energy: -261.656 where: short stacking energy: -103.151 Base-Backbone interact. energy: 0.056 local terms energy: -116.309498 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -355.352006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.352006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.352006 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -110.901 Base-Backbone interact. energy: 0.221 local terms energy: -114.175201 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -331.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.260840 (E_RNA) where: Base-Base interactions energy: -234.937 where: short stacking energy: -91.048 Base-Backbone interact. energy: -0.731 local terms energy: -95.592792 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -16.877 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -327.058348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.058348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.058348 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.055 local terms energy: -106.395290 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -26.254 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -328.605326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.605326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.605326 (E_RNA) where: Base-Base interactions energy: -226.423 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.148 local terms energy: -102.033963 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.062 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: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -272.326984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.326984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.326984 (E_RNA) where: Base-Base interactions energy: -185.295 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.720 local terms energy: -86.312477 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -238.375848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.375848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.375848 (E_RNA) where: Base-Base interactions energy: -157.138 where: short stacking energy: -73.540 Base-Backbone interact. energy: -0.100 local terms energy: -81.138268 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -19.116 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -120.517526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.517526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.517526 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -25.385 Base-Backbone interact. energy: -0.276 local terms energy: -69.115822 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -112.392446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.392446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.392446 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -36.299 Base-Backbone interact. energy: -0.490 local terms energy: -63.262886 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: 3.221 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -378.889080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.889080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.889080 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.128 local terms energy: -114.653726 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -368.620483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.620483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.620483 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -99.640 Base-Backbone interact. energy: -0.417 local terms energy: -110.918829 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -17.312 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: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -361.100937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100937 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.012 local terms energy: -119.465963 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -326.587865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.587865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.587865 (E_RNA) where: Base-Base interactions energy: -224.913 where: short stacking energy: -98.174 Base-Backbone interact. energy: -0.315 local terms energy: -101.359827 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.161 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -316.960453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.960453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.960453 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -94.271 Base-Backbone interact. energy: 2.186 local terms energy: -99.600652 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -321.149534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149534 (E_RNA) where: Base-Base interactions energy: -210.886 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.442 local terms energy: -109.820817 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.430 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -280.109604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.109604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.109604 (E_RNA) where: Base-Base interactions energy: -190.717 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.476 local terms energy: -88.917304 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -232.969437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.969437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.969437 (E_RNA) where: Base-Base interactions energy: -147.964 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.781 local terms energy: -84.224561 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -17.455 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -122.266209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.266209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.266209 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -44.398 Base-Backbone interact. energy: 0.663 local terms energy: -77.715496 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -5.728 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -128.459250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.459250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.459250 (E_RNA) where: Base-Base interactions energy: -53.352 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.172 local terms energy: -74.936034 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -15.082 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -385.079146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.079146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079146 (E_RNA) where: Base-Base interactions energy: -265.929 where: short stacking energy: -99.872 Base-Backbone interact. energy: -1.787 local terms energy: -117.362393 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -16.884 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -376.283269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.283269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283269 (E_RNA) where: Base-Base interactions energy: -263.123 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.498 local terms energy: -112.662993 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -345.509669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.509669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.509669 (E_RNA) where: Base-Base interactions energy: -235.227 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.518 local terms energy: -109.764028 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -333.776518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776518 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -92.541 Base-Backbone interact. energy: -1.036 local terms energy: -105.585580 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -340.544461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.544461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.544461 (E_RNA) where: Base-Base interactions energy: -228.114 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.008 local terms energy: -112.422115 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.717 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -292.944488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.944488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.944488 (E_RNA) where: Base-Base interactions energy: -197.710 where: short stacking energy: -68.356 Base-Backbone interact. energy: 1.678 local terms energy: -96.911669 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -253.192858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.192858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.192858 (E_RNA) where: Base-Base interactions energy: -164.556 where: short stacking energy: -73.290 Base-Backbone interact. energy: -0.239 local terms energy: -88.398339 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -263.739555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.739555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.739555 (E_RNA) where: Base-Base interactions energy: -169.869 where: short stacking energy: -83.773 Base-Backbone interact. energy: -0.114 local terms energy: -93.756896 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -135.139788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.139788 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -47.739 Base-Backbone interact. energy: -0.246 local terms energy: -68.143622 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -111.274084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.274084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.274084 (E_RNA) where: Base-Base interactions energy: -40.290 where: short stacking energy: -38.386 Base-Backbone interact. energy: -0.283 local terms energy: -70.700891 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -380.663030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.663030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.663030 (E_RNA) where: Base-Base interactions energy: -266.347 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.362 local terms energy: -113.953967 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -386.005858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.005858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.005858 (E_RNA) where: Base-Base interactions energy: -269.112 where: short stacking energy: -112.944 Base-Backbone interact. energy: 1.315 local terms energy: -118.208722 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.178 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -351.541258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.541258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.541258 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.408 local terms energy: -111.589807 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -325.669700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.669700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.669700 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -97.016 Base-Backbone interact. energy: -1.128 local terms energy: -97.193782 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -22.760 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -325.814685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814685 (E_RNA) where: Base-Base interactions energy: -223.954 where: short stacking energy: -102.207 Base-Backbone interact. energy: -0.013 local terms energy: -101.847524 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -298.832619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.832619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.832619 (E_RNA) where: Base-Base interactions energy: -192.916 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.034 local terms energy: -105.882659 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.488 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -290.589853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.589853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.589853 (E_RNA) where: Base-Base interactions energy: -197.478 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.322 local terms energy: -92.790299 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -271.449550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.449550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.449550 (E_RNA) where: Base-Base interactions energy: -172.525 where: short stacking energy: -83.997 Base-Backbone interact. energy: 0.176 local terms energy: -99.100862 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -145.912989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.912989 (E_RNA) where: Base-Base interactions energy: -53.473 where: short stacking energy: -39.253 Base-Backbone interact. energy: -0.269 local terms energy: -92.170834 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -103.195015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.195015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.195015 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.258 local terms energy: -60.556051 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: 1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -387.899300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.899300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.899300 (E_RNA) where: Base-Base interactions energy: -274.812 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.093 local terms energy: -112.994977 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -376.522480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.522480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.522480 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -96.493 Base-Backbone interact. energy: 0.097 local terms energy: -121.016538 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -345.613562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.613562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.613562 (E_RNA) where: Base-Base interactions energy: -235.552 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.494 local terms energy: -109.567517 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.389 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -335.601723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.601723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601723 (E_RNA) where: Base-Base interactions energy: -225.439 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.076 local terms energy: -110.086589 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -31.332 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -270.768737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.768737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.768737 (E_RNA) where: Base-Base interactions energy: -169.023 where: short stacking energy: -86.823 Base-Backbone interact. energy: -0.034 local terms energy: -101.711810 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -17.529 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -325.537925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.537925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.537925 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.770 local terms energy: -109.704469 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -292.246411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.246411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.246411 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.337 local terms energy: -110.959770 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -297.521922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.521922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.521922 (E_RNA) where: Base-Base interactions energy: -205.111 where: short stacking energy: -81.399 Base-Backbone interact. energy: -0.388 local terms energy: -92.023244 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -120.165974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.165974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.165974 (E_RNA) where: Base-Base interactions energy: -49.413 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.297 local terms energy: -70.455494 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -119.184974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.184974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.184974 (E_RNA) where: Base-Base interactions energy: -48.169 where: short stacking energy: -44.985 Base-Backbone interact. energy: 1.710 local terms energy: -72.726054 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -379.555964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.555964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.555964 (E_RNA) where: Base-Base interactions energy: -257.018 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.083 local terms energy: -122.455023 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -29.295 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -363.258965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258965 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.404 local terms energy: -106.812997 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -344.057488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.057488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.057488 (E_RNA) where: Base-Base interactions energy: -229.198 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.168 local terms energy: -114.690820 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -345.469873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.469873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.469873 (E_RNA) where: Base-Base interactions energy: -237.010 where: short stacking energy: -110.700 Base-Backbone interact. energy: 0.271 local terms energy: -108.730706 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -283.741120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.741120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.741120 (E_RNA) where: Base-Base interactions energy: -181.225 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.005 local terms energy: -102.511081 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.696 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: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -272.032719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.032719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.032719 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -87.751 Base-Backbone interact. energy: -0.181 local terms energy: -95.123458 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -323.720842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.720842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.720842 (E_RNA) where: Base-Base interactions energy: -217.094 where: short stacking energy: -95.632 Base-Backbone interact. energy: 1.048 local terms energy: -107.675232 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -26.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -248.940950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.940950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940950 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -74.457 Base-Backbone interact. energy: -2.260 local terms energy: -86.934678 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -167.979005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.979005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.979005 (E_RNA) where: Base-Base interactions energy: -88.757 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.299 local terms energy: -78.922719 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -117.775912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.775912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.775912 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.253 local terms energy: -75.311993 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -372.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.023319 (E_RNA) where: Base-Base interactions energy: -256.449 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.779 local terms energy: -114.794930 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.970 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -370.926596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926596 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.197 local terms energy: -124.658900 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -343.460945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.460945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.460945 (E_RNA) where: Base-Base interactions energy: -232.441 where: short stacking energy: -105.914 Base-Backbone interact. energy: -0.054 local terms energy: -110.965514 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -30.189 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: 436 Temperature: 1.050000 Total energy: -344.088214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.088214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.088214 (E_RNA) where: Base-Base interactions energy: -233.910 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.296 local terms energy: -109.882659 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -304.797552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.797552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.797552 (E_RNA) where: Base-Base interactions energy: -189.022 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.012 local terms energy: -115.763122 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -29.152 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -275.051010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.051010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.051010 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -77.240 Base-Backbone interact. energy: -0.019 local terms energy: -101.712688 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -21.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -316.972798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.972798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.972798 (E_RNA) where: Base-Base interactions energy: -212.269 where: short stacking energy: -94.244 Base-Backbone interact. energy: 0.455 local terms energy: -105.158488 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -239.446603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.446603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.446603 (E_RNA) where: Base-Base interactions energy: -145.225 where: short stacking energy: -66.291 Base-Backbone interact. energy: 0.616 local terms energy: -94.837469 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -19.082 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: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -122.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.629229 (E_RNA) where: Base-Base interactions energy: -50.297 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.579 local terms energy: -71.754025 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -3.932 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -145.595386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.595386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.595386 (E_RNA) where: Base-Base interactions energy: -72.757 where: short stacking energy: -39.990 Base-Backbone interact. energy: 0.318 local terms energy: -73.157035 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -385.704776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.704776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.704776 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -104.867 Base-Backbone interact. energy: -0.709 local terms energy: -115.266301 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -372.579345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.579345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.579345 (E_RNA) where: Base-Base interactions energy: -263.560 where: short stacking energy: -104.401 Base-Backbone interact. energy: -0.792 local terms energy: -108.227607 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -343.056359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.056359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.056359 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.224 local terms energy: -119.068268 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -15.930 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -342.775062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.775062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.775062 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -103.118 Base-Backbone interact. energy: -0.806 local terms energy: -107.566418 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -296.100751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.100751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.100751 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.351 local terms energy: -109.396237 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -311.633577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.633577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.633577 (E_RNA) where: Base-Base interactions energy: -215.047 where: short stacking energy: -92.884 Base-Backbone interact. energy: 1.927 local terms energy: -98.513579 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -264.422886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.422886 (E_RNA) where: Base-Base interactions energy: -165.502 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.629 local terms energy: -98.292513 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.500 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: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -266.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.767914 (E_RNA) where: Base-Base interactions energy: -163.511 where: short stacking energy: -84.022 Base-Backbone interact. energy: 0.135 local terms energy: -103.392234 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -17.128 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -149.155943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.155943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.155943 (E_RNA) where: Base-Base interactions energy: -65.740 where: short stacking energy: -45.514 Base-Backbone interact. energy: -0.207 local terms energy: -83.208629 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -118.958313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.958313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.958313 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -24.609 Base-Backbone interact. energy: -0.704 local terms energy: -68.427682 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: 2.383 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -377.095179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.095179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.095179 (E_RNA) where: Base-Base interactions energy: -259.759 where: short stacking energy: -101.061 Base-Backbone interact. energy: -0.483 local terms energy: -116.853379 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -375.496320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.496320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.496320 (E_RNA) where: Base-Base interactions energy: -268.297 where: short stacking energy: -108.587 Base-Backbone interact. energy: -0.073 local terms energy: -107.126553 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -28.820 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: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -342.428942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.428942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.428942 (E_RNA) where: Base-Base interactions energy: -228.685 where: short stacking energy: -106.650 Base-Backbone interact. energy: 0.030 local terms energy: -113.774108 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -345.238639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.238639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.238639 (E_RNA) where: Base-Base interactions energy: -229.196 where: short stacking energy: -94.818 Base-Backbone interact. energy: 0.652 local terms energy: -116.694115 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -331.392284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.392284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.392284 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -99.406 Base-Backbone interact. energy: -0.561 local terms energy: -114.557886 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -279.301643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.301643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.301643 (E_RNA) where: Base-Base interactions energy: -180.507 where: short stacking energy: -84.202 Base-Backbone interact. energy: -0.690 local terms energy: -98.105094 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -16.422 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -295.898914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.898914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.898914 (E_RNA) where: Base-Base interactions energy: -212.402 where: short stacking energy: -91.910 Base-Backbone interact. energy: 2.247 local terms energy: -85.743893 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -242.713943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.713943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.713943 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -81.036 Base-Backbone interact. energy: 0.322 local terms energy: -73.885643 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -146.649683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.649683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649683 (E_RNA) where: Base-Base interactions energy: -75.031 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.367 local terms energy: -71.251790 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -5.469 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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -124.136267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.136267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.136267 (E_RNA) where: Base-Base interactions energy: -52.381 where: short stacking energy: -49.499 Base-Backbone interact. energy: -0.272 local terms energy: -71.482659 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -371.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846099 (E_RNA) where: Base-Base interactions energy: -253.341 where: short stacking energy: -94.474 Base-Backbone interact. energy: 0.151 local terms energy: -118.656074 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -389.196646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.196646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196646 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -106.200 Base-Backbone interact. energy: -1.146 local terms energy: -113.591506 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -340.424422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.424422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.424422 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -102.786 Base-Backbone interact. energy: 0.632 local terms energy: -110.859646 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -337.829924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.829924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.829924 (E_RNA) where: Base-Base interactions energy: -229.606 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.245 local terms energy: -107.978631 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -323.120401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.120401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.120401 (E_RNA) where: Base-Base interactions energy: -227.766 where: short stacking energy: -97.561 Base-Backbone interact. energy: -0.557 local terms energy: -94.796825 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -12.327 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: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -323.148174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.148174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.148174 (E_RNA) where: Base-Base interactions energy: -217.101 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.227 local terms energy: -105.820075 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -276.636208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.636208 (E_RNA) where: Base-Base interactions energy: -183.695 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.321 local terms energy: -92.619311 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -235.627607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.627607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.627607 (E_RNA) where: Base-Base interactions energy: -147.186 where: short stacking energy: -70.458 Base-Backbone interact. energy: 0.094 local terms energy: -88.535765 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -20.535 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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -173.585908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.585908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.585908 (E_RNA) where: Base-Base interactions energy: -109.947 where: short stacking energy: -55.017 Base-Backbone interact. energy: -1.970 local terms energy: -61.669461 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -125.362455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.362455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.362455 (E_RNA) where: Base-Base interactions energy: -51.673 where: short stacking energy: -28.876 Base-Backbone interact. energy: -0.173 local terms energy: -73.516461 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -11.445 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -378.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.246977 (E_RNA) where: Base-Base interactions energy: -259.261 where: short stacking energy: -102.721 Base-Backbone interact. energy: -0.447 local terms energy: -118.538979 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -29.712 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -384.520081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.520081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.520081 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -100.627 Base-Backbone interact. energy: 0.506 local terms energy: -115.113579 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.148 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: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -341.139728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.139728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.139728 (E_RNA) where: Base-Base interactions energy: -225.614 where: short stacking energy: -101.874 Base-Backbone interact. energy: -1.673 local terms energy: -113.852363 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -26.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -332.193842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.193842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.193842 (E_RNA) where: Base-Base interactions energy: -219.795 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.136 local terms energy: -112.262453 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -26.112 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -330.315271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.315271 (E_RNA) where: Base-Base interactions energy: -223.254 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.057 local terms energy: -107.003713 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -329.466157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.466157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466157 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.064 local terms energy: -107.899434 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -29.468 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -199.020146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.020146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.020146 (E_RNA) where: Base-Base interactions energy: -110.977 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.111 local terms energy: -87.931898 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -254.220716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.220716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.220716 (E_RNA) where: Base-Base interactions energy: -161.469 where: short stacking energy: -77.619 Base-Backbone interact. energy: -1.103 local terms energy: -91.649192 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.749 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -202.327616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.327616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.327616 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.165 local terms energy: -86.391962 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -116.436215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.436215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.436215 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -39.885 Base-Backbone interact. energy: -1.624 local terms energy: -72.632366 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -378.996240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.996240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.996240 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.506 local terms energy: -114.910874 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.958 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: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -383.519178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.519178 (E_RNA) where: Base-Base interactions energy: -269.685 where: short stacking energy: -107.218 Base-Backbone interact. energy: -0.347 local terms energy: -113.486867 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -343.702460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.702460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.702460 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.077 local terms energy: -111.973662 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.620 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -342.119462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.119462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.119462 (E_RNA) where: Base-Base interactions energy: -229.376 where: short stacking energy: -99.764 Base-Backbone interact. energy: -1.873 local terms energy: -110.870499 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -322.371732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.371732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.371732 (E_RNA) where: Base-Base interactions energy: -222.960 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.197 local terms energy: -99.214695 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -309.874580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874580 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.623 local terms energy: -94.458499 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -202.382742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.382742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382742 (E_RNA) where: Base-Base interactions energy: -111.005 where: short stacking energy: -54.601 Base-Backbone interact. energy: -0.283 local terms energy: -91.094907 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -8.833 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -269.933602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.933602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.933602 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.585 local terms energy: -96.525806 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -18.487 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -189.691662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.691662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.691662 (E_RNA) where: Base-Base interactions energy: -108.024 where: short stacking energy: -43.296 Base-Backbone interact. energy: -0.204 local terms energy: -81.463730 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -108.713714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.713714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.713714 (E_RNA) where: Base-Base interactions energy: -40.798 where: short stacking energy: -40.798 Base-Backbone interact. energy: 1.146 local terms energy: -69.061580 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -7.234 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: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -392.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.397295 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.317 local terms energy: -115.375564 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -29.640 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -375.989407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.989407 (E_RNA) where: Base-Base interactions energy: -256.125 where: short stacking energy: -102.738 Base-Backbone interact. energy: -0.730 local terms energy: -119.133440 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -350.559961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.559961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.559961 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.295 local terms energy: -124.822715 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -333.825980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.825980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.825980 (E_RNA) where: Base-Base interactions energy: -225.559 where: short stacking energy: -102.037 Base-Backbone interact. energy: -0.107 local terms energy: -108.160109 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.158 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -321.882845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.882845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.882845 (E_RNA) where: Base-Base interactions energy: -219.630 where: short stacking energy: -98.399 Base-Backbone interact. energy: -0.430 local terms energy: -101.822888 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -318.372229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.372229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.372229 (E_RNA) where: Base-Base interactions energy: -211.681 where: short stacking energy: -102.152 Base-Backbone interact. energy: 1.105 local terms energy: -107.795323 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -25.334 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -280.259421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.259421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.259421 (E_RNA) where: Base-Base interactions energy: -178.595 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.264 local terms energy: -101.401123 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -221.349963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.349963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.349963 (E_RNA) where: Base-Base interactions energy: -134.365 where: short stacking energy: -53.854 Base-Backbone interact. energy: -0.939 local terms energy: -86.046002 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -188.029512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.029512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.029512 (E_RNA) where: Base-Base interactions energy: -113.590 where: short stacking energy: -55.802 Base-Backbone interact. energy: 0.678 local terms energy: -75.118066 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -8.827 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -117.586521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.586521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.586521 (E_RNA) where: Base-Base interactions energy: -46.229 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.303 local terms energy: -71.055114 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -387.328386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.328386 (E_RNA) where: Base-Base interactions energy: -274.162 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.165 local terms energy: -113.001899 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -360.765079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.765079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.765079 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -96.769 Base-Backbone interact. energy: -1.491 local terms energy: -101.639102 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -353.900215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.900215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.900215 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.640 local terms energy: -111.696998 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -321.716139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.716139 (E_RNA) where: Base-Base interactions energy: -219.846 where: short stacking energy: -92.855 Base-Backbone interact. energy: 0.170 local terms energy: -102.040359 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -324.002333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.002333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.002333 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -100.121 Base-Backbone interact. energy: -0.318 local terms energy: -112.164404 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -18.342 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: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -304.418075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.418075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.418075 (E_RNA) where: Base-Base interactions energy: -202.448 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.007 local terms energy: -101.963883 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -281.810863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.810863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.810863 (E_RNA) where: Base-Base interactions energy: -169.195 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.173 local terms energy: -112.442008 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.350 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -180.779494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.779494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.779494 (E_RNA) where: Base-Base interactions energy: -101.003 where: short stacking energy: -56.265 Base-Backbone interact. energy: -0.438 local terms energy: -79.338484 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -241.618748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.618748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.618748 (E_RNA) where: Base-Base interactions energy: -159.459 where: short stacking energy: -79.422 Base-Backbone interact. energy: -1.530 local terms energy: -80.629889 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -108.601304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.601304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.601304 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -38.532 Base-Backbone interact. energy: -0.491 local terms energy: -65.129789 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 2.857 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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -385.409196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409196 (E_RNA) where: Base-Base interactions energy: -261.538 where: short stacking energy: -100.572 Base-Backbone interact. energy: -0.272 local terms energy: -123.599159 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -364.300120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.300120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.300120 (E_RNA) where: Base-Base interactions energy: -250.337 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.163 local terms energy: -113.799650 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -336.886509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.886509 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -102.553 Base-Backbone interact. energy: 0.485 local terms energy: -111.719790 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -344.844684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.844684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.844684 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.003 local terms energy: -110.514297 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -315.984441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.984441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.984441 (E_RNA) where: Base-Base interactions energy: -216.294 where: short stacking energy: -96.159 Base-Backbone interact. energy: -0.002 local terms energy: -99.687880 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -14.806 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -302.332505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.332505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.332505 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -98.096 Base-Backbone interact. energy: -0.228 local terms energy: -96.741553 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -196.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.312032 (E_RNA) where: Base-Base interactions energy: -128.543 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.212 local terms energy: -67.557276 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -268.172225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.172225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.172225 (E_RNA) where: Base-Base interactions energy: -161.353 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.022 local terms energy: -106.796808 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -13.770 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: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -240.051322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051322 (E_RNA) where: Base-Base interactions energy: -154.563 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.161 local terms energy: -85.327185 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -101.986478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.986478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.986478 (E_RNA) where: Base-Base interactions energy: -33.220 where: short stacking energy: -26.075 Base-Backbone interact. energy: -1.128 local terms energy: -67.638243 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: 7.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -391.518700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518700 (E_RNA) where: Base-Base interactions energy: -266.872 where: short stacking energy: -103.882 Base-Backbone interact. energy: -0.368 local terms energy: -124.278572 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -370.036359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.036359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.036359 (E_RNA) where: Base-Base interactions energy: -255.052 where: short stacking energy: -100.376 Base-Backbone interact. energy: -0.525 local terms energy: -114.459809 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -334.918143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.918143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.918143 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.092 local terms energy: -112.020870 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -334.289462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.289462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.289462 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.024 local terms energy: -106.756492 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -16.412 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -323.572766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.572766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.572766 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -99.444 Base-Backbone interact. energy: -0.036 local terms energy: -104.639822 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -326.100301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.100301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.100301 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -95.681 Base-Backbone interact. energy: -0.095 local terms energy: -109.395304 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -26.579 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: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -212.530574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.530574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.530574 (E_RNA) where: Base-Base interactions energy: -123.497 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.537 local terms energy: -88.496484 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -10.842 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: 445 Temperature: 1.250000 Total energy: -267.045217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.045217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.045217 (E_RNA) where: Base-Base interactions energy: -170.558 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.327 local terms energy: -96.160153 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -216.221247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.221247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.221247 (E_RNA) where: Base-Base interactions energy: -123.984 where: short stacking energy: -66.999 Base-Backbone interact. energy: -1.119 local terms energy: -91.118453 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -121.163673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.163673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.163673 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -37.468 Base-Backbone interact. energy: -0.171 local terms energy: -79.332553 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -390.090478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.090478 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.882 local terms energy: -116.913507 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -367.277115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.277115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.277115 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -96.282 Base-Backbone interact. energy: -1.614 local terms energy: -119.160585 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -29.251 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -348.711930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.711930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.711930 (E_RNA) where: Base-Base interactions energy: -232.921 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.248 local terms energy: -115.543102 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -341.599590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.599590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599590 (E_RNA) where: Base-Base interactions energy: -236.160 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.110 local terms energy: -105.330036 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -309.161403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.161403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.161403 (E_RNA) where: Base-Base interactions energy: -208.890 where: short stacking energy: -91.985 Base-Backbone interact. energy: -0.137 local terms energy: -100.133876 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -319.165659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.165659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.165659 (E_RNA) where: Base-Base interactions energy: -214.575 where: short stacking energy: -92.626 Base-Backbone interact. energy: -0.038 local terms energy: -104.552458 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -258.379179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.379179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.379179 (E_RNA) where: Base-Base interactions energy: -172.561 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.955 local terms energy: -84.863483 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -227.956255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.956255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.956255 (E_RNA) where: Base-Base interactions energy: -143.112 where: short stacking energy: -70.458 Base-Backbone interact. energy: 0.445 local terms energy: -85.288794 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -251.095702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.095702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.095702 (E_RNA) where: Base-Base interactions energy: -167.726 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.373 local terms energy: -82.997142 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -12.176 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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -117.786657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.786657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.786657 (E_RNA) where: Base-Base interactions energy: -45.189 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.460 local terms energy: -72.137821 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.211 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -392.114479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.114479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.114479 (E_RNA) where: Base-Base interactions energy: -283.288 where: short stacking energy: -108.648 Base-Backbone interact. energy: 0.034 local terms energy: -108.859848 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -356.828400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.828400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828400 (E_RNA) where: Base-Base interactions energy: -242.711 where: short stacking energy: -122.752 Base-Backbone interact. energy: -0.470 local terms energy: -113.647354 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -361.471311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.471311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.471311 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -98.758 Base-Backbone interact. energy: -0.533 local terms energy: -111.205259 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -15.421 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -334.964006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.964006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.964006 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -101.444 Base-Backbone interact. energy: 0.063 local terms energy: -115.856858 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -333.382750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.382750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.382750 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.031 local terms energy: -110.801525 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -27.374 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -282.596380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.596380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596380 (E_RNA) where: Base-Base interactions energy: -176.548 where: short stacking energy: -91.346 Base-Backbone interact. energy: 0.251 local terms energy: -106.298483 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -316.367150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.367150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.367150 (E_RNA) where: Base-Base interactions energy: -208.700 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.128 local terms energy: -107.539558 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -24.112 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -278.945765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.945765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.945765 (E_RNA) where: Base-Base interactions energy: -188.747 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.115 local terms energy: -90.083711 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.102 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -209.159423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.159423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.159423 (E_RNA) where: Base-Base interactions energy: -132.568 where: short stacking energy: -52.803 Base-Backbone interact. energy: 0.536 local terms energy: -77.127668 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -122.967212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.967212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.967212 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -39.665 Base-Backbone interact. energy: -0.354 local terms energy: -69.815926 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -10.998 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: 448 Temperature: 0.900000 Total energy: -378.277030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277030 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -122.758 Base-Backbone interact. energy: -0.315 local terms energy: -130.711803 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -36.860 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -385.124268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.124268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.124268 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.246 local terms energy: -111.372760 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -363.500465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.500465 (E_RNA) where: Base-Base interactions energy: -254.088 where: short stacking energy: -104.088 Base-Backbone interact. energy: -1.059 local terms energy: -108.354131 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -337.574527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.574527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.574527 (E_RNA) where: Base-Base interactions energy: -225.077 where: short stacking energy: -102.109 Base-Backbone interact. energy: -0.060 local terms energy: -112.437578 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -306.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.197474 (E_RNA) where: Base-Base interactions energy: -207.236 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.082 local terms energy: -98.879938 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -18.623 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: 448 Temperature: 1.150000 Total energy: -280.420600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.420600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.420600 (E_RNA) where: Base-Base interactions energy: -172.026 where: short stacking energy: -87.844 Base-Backbone interact. energy: -0.668 local terms energy: -107.726421 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -314.840840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.840840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.840840 (E_RNA) where: Base-Base interactions energy: -215.216 where: short stacking energy: -88.976 Base-Backbone interact. energy: 0.584 local terms energy: -100.208805 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -269.131528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.131528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.131528 (E_RNA) where: Base-Base interactions energy: -181.133 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.377 local terms energy: -87.621589 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -14.514 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -270.508463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.508463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.508463 (E_RNA) where: Base-Base interactions energy: -195.192 where: short stacking energy: -73.896 Base-Backbone interact. energy: 0.850 local terms energy: -76.166745 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -116.327900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.327900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.327900 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.499 local terms energy: -72.409153 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -374.786794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.786794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.786794 (E_RNA) where: Base-Base interactions energy: -245.802 where: short stacking energy: -116.050 Base-Backbone interact. energy: -1.123 local terms energy: -127.862494 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -382.479644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.479644 (E_RNA) where: Base-Base interactions energy: -266.907 where: short stacking energy: -103.261 Base-Backbone interact. energy: -0.055 local terms energy: -115.517977 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -15.123 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: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -358.909469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.909469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909469 (E_RNA) where: Base-Base interactions energy: -249.959 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.522 local terms energy: -108.428681 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -25.953 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -334.093934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.093934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.093934 (E_RNA) where: Base-Base interactions energy: -221.326 where: short stacking energy: -90.343 Base-Backbone interact. energy: 0.816 local terms energy: -113.583806 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -21.782 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -321.398780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.398780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.398780 (E_RNA) where: Base-Base interactions energy: -220.160 where: short stacking energy: -92.391 Base-Backbone interact. energy: -0.043 local terms energy: -101.196333 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -284.573392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.573392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.573392 (E_RNA) where: Base-Base interactions energy: -177.069 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.355 local terms energy: -107.148959 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -26.881 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -303.517270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.517270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.517270 (E_RNA) where: Base-Base interactions energy: -207.634 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.260 local terms energy: -95.623544 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -20.280 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -279.463506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.463506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.463506 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -81.814 Base-Backbone interact. energy: -1.383 local terms energy: -87.039245 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -237.420454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.420454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.420454 (E_RNA) where: Base-Base interactions energy: -154.794 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.018 local terms energy: -82.608464 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -17.088 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -115.707904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.707904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.707904 (E_RNA) where: Base-Base interactions energy: -47.703 where: short stacking energy: -47.703 Base-Backbone interact. energy: 4.843 local terms energy: -72.847802 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -392.984824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.984824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984824 (E_RNA) where: Base-Base interactions energy: -275.433 where: short stacking energy: -101.151 Base-Backbone interact. energy: -0.748 local terms energy: -116.804244 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -356.752992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.752992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.752992 (E_RNA) where: Base-Base interactions energy: -237.172 where: short stacking energy: -106.134 Base-Backbone interact. energy: 0.059 local terms energy: -119.640286 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -355.606117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.606117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.606117 (E_RNA) where: Base-Base interactions energy: -247.308 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.709 local terms energy: -107.588495 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -331.716804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.716804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.716804 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.143 local terms energy: -108.745730 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -316.569109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.569109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.569109 (E_RNA) where: Base-Base interactions energy: -209.585 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.125 local terms energy: -106.859471 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -292.999663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.999663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.999663 (E_RNA) where: Base-Base interactions energy: -195.307 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.618 local terms energy: -97.074710 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -293.386329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386329 (E_RNA) where: Base-Base interactions energy: -205.216 where: short stacking energy: -84.422 Base-Backbone interact. energy: -0.349 local terms energy: -87.821527 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -301.908449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.908449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.908449 (E_RNA) where: Base-Base interactions energy: -198.716 where: short stacking energy: -91.016 Base-Backbone interact. energy: 0.251 local terms energy: -103.443319 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.113 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: 450 Temperature: 1.300000 Total energy: -235.565381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.565381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.565381 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.007 local terms energy: -86.378209 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -116.481798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.481798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.481798 (E_RNA) where: Base-Base interactions energy: -42.808 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.139 local terms energy: -73.534804 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -395.808306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.808306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.808306 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.296 local terms energy: -122.812417 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -361.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.715831 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -105.776 Base-Backbone interact. energy: 0.876 local terms energy: -111.857610 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -26.468 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -347.038153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.038153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.038153 (E_RNA) where: Base-Base interactions energy: -228.685 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.671 local terms energy: -117.681715 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -327.758940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.758940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.758940 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -101.362 Base-Backbone interact. energy: -0.113 local terms energy: -96.604572 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -12.918 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: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -336.236215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.236215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.236215 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.079 local terms energy: -114.952499 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -29.183 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -277.656516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.656516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.656516 (E_RNA) where: Base-Base interactions energy: -194.945 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.178 local terms energy: -82.533290 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -270.033171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.033171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.033171 (E_RNA) where: Base-Base interactions energy: -179.712 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.122 local terms energy: -90.198978 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -248.081347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.081347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.081347 (E_RNA) where: Base-Base interactions energy: -152.695 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.976 local terms energy: -94.410731 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -16.268 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -290.835422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.835422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.835422 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.669 local terms energy: -94.202056 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -106.979421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.979421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.979421 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -33.597 Base-Backbone interact. energy: -0.170 local terms energy: -72.882294 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -367.224350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.224350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.224350 (E_RNA) where: Base-Base interactions energy: -260.060 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.065 local terms energy: -107.099206 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.361 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -377.496872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.496872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.496872 (E_RNA) where: Base-Base interactions energy: -269.779 where: short stacking energy: -109.280 Base-Backbone interact. energy: -0.789 local terms energy: -106.929437 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -338.099931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.099931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.099931 (E_RNA) where: Base-Base interactions energy: -223.581 where: short stacking energy: -98.443 Base-Backbone interact. energy: -0.161 local terms energy: -114.357238 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -338.517471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517471 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.583 local terms energy: -108.399231 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -28.483 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -294.153241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.153241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.153241 (E_RNA) where: Base-Base interactions energy: -201.750 where: short stacking energy: -89.745 Base-Backbone interact. energy: 1.693 local terms energy: -94.095821 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -10.473 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -328.334568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.334568 (E_RNA) where: Base-Base interactions energy: -219.767 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.319 local terms energy: -108.248154 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -24.796 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -268.071248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.071248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071248 (E_RNA) where: Base-Base interactions energy: -172.421 where: short stacking energy: -85.986 Base-Backbone interact. energy: -0.476 local terms energy: -95.174573 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -256.316103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.316103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.316103 (E_RNA) where: Base-Base interactions energy: -157.855 where: short stacking energy: -71.225 Base-Backbone interact. energy: 1.728 local terms energy: -100.189668 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -21.763 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -308.810542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.810542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.810542 (E_RNA) where: Base-Base interactions energy: -209.897 where: short stacking energy: -97.542 Base-Backbone interact. energy: 0.078 local terms energy: -98.992318 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -112.803087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.803087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.803087 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.345 local terms energy: -71.979812 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -359.013457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.013457 (E_RNA) where: Base-Base interactions energy: -246.230 where: short stacking energy: -96.836 Base-Backbone interact. energy: -0.086 local terms energy: -112.698114 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.183 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -375.454006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.454006 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -97.043 Base-Backbone interact. energy: 0.017 local terms energy: -113.576676 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -354.058932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.058932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.058932 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -110.465 Base-Backbone interact. energy: 1.070 local terms energy: -112.400023 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -341.226434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.226434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.226434 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -102.490 Base-Backbone interact. energy: -0.170 local terms energy: -99.796096 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -10.433 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: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -306.536146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.536146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.536146 (E_RNA) where: Base-Base interactions energy: -209.793 where: short stacking energy: -88.745 Base-Backbone interact. energy: -2.193 local terms energy: -94.550150 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -323.182805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.182805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.182805 (E_RNA) where: Base-Base interactions energy: -215.776 where: short stacking energy: -88.208 Base-Backbone interact. energy: -1.137 local terms energy: -106.269818 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -271.092338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.092338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.092338 (E_RNA) where: Base-Base interactions energy: -164.521 where: short stacking energy: -76.236 Base-Backbone interact. energy: -0.260 local terms energy: -106.311722 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -18.887 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: 453 Temperature: 1.250000 Total energy: -307.968740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.968740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.968740 (E_RNA) where: Base-Base interactions energy: -205.645 where: short stacking energy: -75.344 Base-Backbone interact. energy: 0.083 local terms energy: -102.407120 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -236.971085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.971085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.971085 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.353 local terms energy: -89.060846 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -17.511 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -118.447578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.447578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.447578 (E_RNA) where: Base-Base interactions energy: -51.240 where: short stacking energy: -31.912 Base-Backbone interact. energy: -1.247 local terms energy: -65.960462 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -381.756841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.756841 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.939 local terms energy: -119.267152 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.910 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -359.330935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.330935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.330935 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.728 local terms energy: -106.146703 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -15.031 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -349.161140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.161140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.161140 (E_RNA) where: Base-Base interactions energy: -230.600 where: short stacking energy: -109.626 Base-Backbone interact. energy: -0.073 local terms energy: -118.487932 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -339.477242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.477242 (E_RNA) where: Base-Base interactions energy: -235.259 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.404 local terms energy: -103.814562 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -17.935 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -342.954326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.954326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.954326 (E_RNA) where: Base-Base interactions energy: -238.313 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.717 local terms energy: -103.925076 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -327.728676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.728676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.728676 (E_RNA) where: Base-Base interactions energy: -231.215 where: short stacking energy: -86.379 Base-Backbone interact. energy: -1.689 local terms energy: -94.825185 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -327.071153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.071153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.071153 (E_RNA) where: Base-Base interactions energy: -224.877 where: short stacking energy: -106.522 Base-Backbone interact. energy: -1.549 local terms energy: -100.645824 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -29.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -260.150124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.150124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.150124 (E_RNA) where: Base-Base interactions energy: -154.076 where: short stacking energy: -64.261 Base-Backbone interact. energy: -0.149 local terms energy: -105.925319 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -237.806535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.806535 (E_RNA) where: Base-Base interactions energy: -154.974 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.564 local terms energy: -82.268752 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -106.415224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.415224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.415224 (E_RNA) where: Base-Base interactions energy: -39.073 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.693 local terms energy: -66.649336 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: 1.041 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -377.521403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.521403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.521403 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -93.247 Base-Backbone interact. energy: 0.796 local terms energy: -114.627704 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -360.628222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.628222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628222 (E_RNA) where: Base-Base interactions energy: -250.241 where: short stacking energy: -100.972 Base-Backbone interact. energy: 0.212 local terms energy: -110.599029 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -335.430786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.430786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.430786 (E_RNA) where: Base-Base interactions energy: -228.137 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.051 local terms energy: -107.242561 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -345.742341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.742341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.742341 (E_RNA) where: Base-Base interactions energy: -225.936 where: short stacking energy: -95.579 Base-Backbone interact. energy: -0.214 local terms energy: -119.591930 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -27.212 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: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -326.847696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.847696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.847696 (E_RNA) where: Base-Base interactions energy: -229.290 where: short stacking energy: -104.938 Base-Backbone interact. energy: -0.438 local terms energy: -97.119852 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -23.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -317.431645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.431645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.431645 (E_RNA) where: Base-Base interactions energy: -211.833 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.394 local terms energy: -105.204785 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -321.907457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.907457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.907457 (E_RNA) where: Base-Base interactions energy: -222.841 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.341 local terms energy: -98.725847 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -19.906 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -263.378593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.378593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.378593 (E_RNA) where: Base-Base interactions energy: -167.300 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.261 local terms energy: -95.818407 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -248.436971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.436971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.436971 (E_RNA) where: Base-Base interactions energy: -162.773 where: short stacking energy: -73.250 Base-Backbone interact. energy: -0.017 local terms energy: -85.647384 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.336 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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -109.955043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.955043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.955043 (E_RNA) where: Base-Base interactions energy: -40.675 where: short stacking energy: -36.116 Base-Backbone interact. energy: -1.099 local terms energy: -68.181140 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -4.852 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -385.449820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449820 (E_RNA) where: Base-Base interactions energy: -267.317 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.044 local terms energy: -118.088278 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -357.012877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.012877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012877 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.587 local terms energy: -107.500133 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -344.857987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.857987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.857987 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -103.376 Base-Backbone interact. energy: -0.720 local terms energy: -104.756034 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -344.706264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.706264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.706264 (E_RNA) where: Base-Base interactions energy: -230.835 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.456 local terms energy: -113.415707 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -330.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.082850 (E_RNA) where: Base-Base interactions energy: -223.352 where: short stacking energy: -101.106 Base-Backbone interact. energy: -0.123 local terms energy: -106.607876 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -322.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.907731 (E_RNA) where: Base-Base interactions energy: -221.902 where: short stacking energy: -84.858 Base-Backbone interact. energy: 0.354 local terms energy: -101.360158 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -12.013 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: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -317.860303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.860303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860303 (E_RNA) where: Base-Base interactions energy: -224.053 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.471 local terms energy: -93.335853 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -19.941 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -261.663457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.663457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.663457 (E_RNA) where: Base-Base interactions energy: -173.744 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.167 local terms energy: -87.751991 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -21.704 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -259.669473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.669473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.669473 (E_RNA) where: Base-Base interactions energy: -176.987 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.151 local terms energy: -82.531856 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -119.481781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.481781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.481781 (E_RNA) where: Base-Base interactions energy: -65.066 where: short stacking energy: -39.397 Base-Backbone interact. energy: -0.760 local terms energy: -53.656032 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: 1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -379.633812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.633812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.633812 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -99.652 Base-Backbone interact. energy: 1.498 local terms energy: -117.534199 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -356.628078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.628078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.628078 (E_RNA) where: Base-Base interactions energy: -251.214 where: short stacking energy: -106.443 Base-Backbone interact. energy: -1.569 local terms energy: -103.845092 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -349.822184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.822184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.822184 (E_RNA) where: Base-Base interactions energy: -249.345 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.149 local terms energy: -100.327648 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -336.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.444406 (E_RNA) where: Base-Base interactions energy: -228.473 where: short stacking energy: -104.348 Base-Backbone interact. energy: -1.154 local terms energy: -106.817282 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -328.077475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.077475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077475 (E_RNA) where: Base-Base interactions energy: -219.576 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.358 local terms energy: -108.142883 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -325.572558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.572558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.572558 (E_RNA) where: Base-Base interactions energy: -226.691 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.200 local terms energy: -98.681474 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -318.500161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.500161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.500161 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -88.105 Base-Backbone interact. energy: -0.128 local terms energy: -97.272753 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -251.436690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.436690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436690 (E_RNA) where: Base-Base interactions energy: -165.359 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.117 local terms energy: -85.960445 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -250.163522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.163522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.163522 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -76.103 Base-Backbone interact. energy: -0.074 local terms energy: -87.320995 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -135.903718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.903718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.903718 (E_RNA) where: Base-Base interactions energy: -63.125 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.661 local terms energy: -72.117958 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.228 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -362.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.146275 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -93.360 Base-Backbone interact. energy: 0.633 local terms energy: -112.298927 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -25.632 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -356.129828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.129828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129828 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.087 local terms energy: -125.860815 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.820 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -346.177433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.177433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.177433 (E_RNA) where: Base-Base interactions energy: -231.112 where: short stacking energy: -102.310 Base-Backbone interact. energy: -0.055 local terms energy: -115.010002 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -15.381 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: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -344.896913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.896913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.896913 (E_RNA) where: Base-Base interactions energy: -243.944 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.490 local terms energy: -100.463484 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.630 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: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -338.896994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.896994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896994 (E_RNA) where: Base-Base interactions energy: -244.003 where: short stacking energy: -94.831 Base-Backbone interact. energy: -1.171 local terms energy: -93.722675 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -20.618 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -323.983997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.983997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.983997 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.021 local terms energy: -98.483963 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -327.951881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.951881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.951881 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -94.939 Base-Backbone interact. energy: -0.478 local terms energy: -90.632832 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -259.105239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.105239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.105239 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -79.398 Base-Backbone interact. energy: -0.031 local terms energy: -92.683875 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -23.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -250.708269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.708269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.708269 (E_RNA) where: Base-Base interactions energy: -164.908 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.075 local terms energy: -85.724384 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -11.833 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -118.136141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.136141 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -41.641 Base-Backbone interact. energy: -0.073 local terms energy: -68.490244 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -380.929689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.929689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.929689 (E_RNA) where: Base-Base interactions energy: -266.757 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.120 local terms energy: -114.052658 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -345.865325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865325 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -105.008 Base-Backbone interact. energy: -0.027 local terms energy: -115.643909 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -332.962614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.962614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.962614 (E_RNA) where: Base-Base interactions energy: -233.765 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.960 local terms energy: -98.237896 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.078 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: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -347.899166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.899166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.899166 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.160 local terms energy: -102.256024 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -332.763329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.763329 (E_RNA) where: Base-Base interactions energy: -236.966 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.128 local terms energy: -95.669443 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -322.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.781071 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -99.028 Base-Backbone interact. energy: 0.038 local terms energy: -108.798973 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -320.176523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.176523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.176523 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -93.550 Base-Backbone interact. energy: 4.586 local terms energy: -103.297720 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -273.087855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.087855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.087855 (E_RNA) where: Base-Base interactions energy: -175.203 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.223 local terms energy: -97.662571 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -243.271020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.271020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.271020 (E_RNA) where: Base-Base interactions energy: -150.515 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.101 local terms energy: -92.655170 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -119.540651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.540651 (E_RNA) where: Base-Base interactions energy: -48.562 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.362 local terms energy: -70.616324 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -381.321572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.321572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.321572 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.215 local terms energy: -120.422185 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -356.380431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.380431 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -106.049 Base-Backbone interact. energy: -0.505 local terms energy: -112.069362 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -31.596 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -356.762337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.762337 (E_RNA) where: Base-Base interactions energy: -243.231 where: short stacking energy: -94.819 Base-Backbone interact. energy: -1.895 local terms energy: -111.636223 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -328.909648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.909648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.909648 (E_RNA) where: Base-Base interactions energy: -223.407 where: short stacking energy: -104.951 Base-Backbone interact. energy: 0.258 local terms energy: -105.760589 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -330.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.963258 (E_RNA) where: Base-Base interactions energy: -213.446 where: short stacking energy: -99.716 Base-Backbone interact. energy: -0.060 local terms energy: -117.457232 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -323.667662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.667662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.667662 (E_RNA) where: Base-Base interactions energy: -226.169 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.081 local terms energy: -97.417010 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -310.281739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.281739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.281739 (E_RNA) where: Base-Base interactions energy: -222.331 where: short stacking energy: -91.113 Base-Backbone interact. energy: -1.443 local terms energy: -86.507631 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -23.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -263.786759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.786759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.786759 (E_RNA) where: Base-Base interactions energy: -159.758 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.125 local terms energy: -103.904529 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -233.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.108145 (E_RNA) where: Base-Base interactions energy: -149.989 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.409 local terms energy: -82.710276 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -109.526351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.526351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.526351 (E_RNA) where: Base-Base interactions energy: -39.293 where: short stacking energy: -39.293 Base-Backbone interact. energy: 3.960 local terms energy: -74.193059 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -0.336 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: 461 Temperature: 0.900000 Total energy: -395.100489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100489 (E_RNA) where: Base-Base interactions energy: -278.274 where: short stacking energy: -105.694 Base-Backbone interact. energy: 0.963 local terms energy: -117.789618 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -361.621827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.621827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.621827 (E_RNA) where: Base-Base interactions energy: -251.004 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.830 local terms energy: -109.787850 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -343.131035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131035 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.515 local terms energy: -110.077365 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -31.520 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -337.180422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.180422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.180422 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -101.016 Base-Backbone interact. energy: -1.306 local terms energy: -105.860921 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.968 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: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -330.659926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.659926 (E_RNA) where: Base-Base interactions energy: -225.886 where: short stacking energy: -100.634 Base-Backbone interact. energy: 1.055 local terms energy: -105.828166 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.652 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -324.294636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.294636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.294636 (E_RNA) where: Base-Base interactions energy: -232.281 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.168 local terms energy: -91.846161 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.571 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: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -308.334668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.334668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.334668 (E_RNA) where: Base-Base interactions energy: -216.793 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.866 local terms energy: -90.675910 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -241.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.232799 (E_RNA) where: Base-Base interactions energy: -156.423 where: short stacking energy: -67.895 Base-Backbone interact. energy: 0.601 local terms energy: -85.410466 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -13.714 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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -254.600993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.600993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.600993 (E_RNA) where: Base-Base interactions energy: -172.307 where: short stacking energy: -78.205 Base-Backbone interact. energy: -1.399 local terms energy: -80.894555 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -115.168082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168082 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.306 local terms energy: -68.808473 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -363.537301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.537301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.537301 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.199 local terms energy: -113.452197 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.283 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -379.357738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.357738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357738 (E_RNA) where: Base-Base interactions energy: -267.928 where: short stacking energy: -103.995 Base-Backbone interact. energy: 0.572 local terms energy: -112.000854 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -25.027 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -342.209074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.209074 (E_RNA) where: Base-Base interactions energy: -231.757 where: short stacking energy: -106.989 Base-Backbone interact. energy: -0.030 local terms energy: -110.421908 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -30.514 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -357.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.102491 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.008 local terms energy: -110.848927 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.581 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -344.291128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.291128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.291128 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.105 local terms energy: -103.461013 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -313.603628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.603628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.603628 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -77.459 Base-Backbone interact. energy: -0.363 local terms energy: -108.311052 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.062 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -310.419579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.419579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.419579 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.584 local terms energy: -98.891014 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -253.035916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.035916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.035916 (E_RNA) where: Base-Base interactions energy: -155.133 where: short stacking energy: -76.602 Base-Backbone interact. energy: -0.053 local terms energy: -97.849666 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -117.266150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266150 (E_RNA) where: Base-Base interactions energy: -41.029 where: short stacking energy: -39.755 Base-Backbone interact. energy: -0.297 local terms energy: -75.939866 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -1.702 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -244.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.248178 (E_RNA) where: Base-Base interactions energy: -158.341 where: short stacking energy: -77.080 Base-Backbone interact. energy: -1.519 local terms energy: -84.388727 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -367.214827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.214827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.214827 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.777 local terms energy: -111.278135 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -380.561948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561948 (E_RNA) where: Base-Base interactions energy: -263.583 where: short stacking energy: -102.012 Base-Backbone interact. energy: -1.477 local terms energy: -115.502141 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -347.015261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.015261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.015261 (E_RNA) where: Base-Base interactions energy: -241.219 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.198 local terms energy: -105.598309 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -343.154221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.154221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.154221 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -99.022 Base-Backbone interact. energy: -0.116 local terms energy: -104.157607 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -340.646074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.646074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.646074 (E_RNA) where: Base-Base interactions energy: -232.032 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.491 local terms energy: -108.122741 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -322.391532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.391532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.391532 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -98.799 Base-Backbone interact. energy: 1.993 local terms energy: -106.141086 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -24.964 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: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -301.786874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.786874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.786874 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -92.223 Base-Backbone interact. energy: 0.582 local terms energy: -91.978286 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -244.512255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.512255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.512255 (E_RNA) where: Base-Base interactions energy: -143.318 where: short stacking energy: -65.797 Base-Backbone interact. energy: -0.376 local terms energy: -100.818185 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -175.930627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.930627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.930627 (E_RNA) where: Base-Base interactions energy: -92.601 where: short stacking energy: -50.106 Base-Backbone interact. energy: -0.377 local terms energy: -82.952187 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -6.197 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -239.338799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.338799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.338799 (E_RNA) where: Base-Base interactions energy: -146.005 where: short stacking energy: -70.915 Base-Backbone interact. energy: -0.583 local terms energy: -92.750825 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.348 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -371.625568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.625568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.625568 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -105.194 Base-Backbone interact. energy: -2.750 local terms energy: -112.619889 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -365.420127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.420127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420127 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -106.381 Base-Backbone interact. energy: 2.114 local terms energy: -115.484341 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.326 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -357.723832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.723832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.723832 (E_RNA) where: Base-Base interactions energy: -245.119 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.088 local terms energy: -112.516801 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -323.496093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.496093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.496093 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.125 local terms energy: -105.198360 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -330.370810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.370810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.370810 (E_RNA) where: Base-Base interactions energy: -224.833 where: short stacking energy: -103.814 Base-Backbone interact. energy: 3.024 local terms energy: -108.562156 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -318.562017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.562017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.562017 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.151 local terms energy: -100.659919 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -235.835097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.835097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.835097 (E_RNA) where: Base-Base interactions energy: -140.601 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.493 local terms energy: -94.741272 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -287.018012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.018012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.018012 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -96.435 Base-Backbone interact. energy: -0.083 local terms energy: -83.704341 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -250.519433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.519433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.519433 (E_RNA) where: Base-Base interactions energy: -163.094 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.506 local terms energy: -86.919387 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -173.698617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.698617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.698617 (E_RNA) where: Base-Base interactions energy: -110.357 where: short stacking energy: -52.430 Base-Backbone interact. energy: 1.403 local terms energy: -64.744124 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -367.858606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.858606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.858606 (E_RNA) where: Base-Base interactions energy: -255.194 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.271 local terms energy: -112.393829 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.167 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -359.664964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.664964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.664964 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.166 local terms energy: -109.536784 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -20.721 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -362.723102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.723102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.723102 (E_RNA) where: Base-Base interactions energy: -259.787 where: short stacking energy: -97.476 Base-Backbone interact. energy: -0.238 local terms energy: -102.697622 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -338.705651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.705651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.705651 (E_RNA) where: Base-Base interactions energy: -233.344 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.044 local terms energy: -105.317883 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -327.962233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.962233 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.239 local terms energy: -98.835469 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -319.036509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.036509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.036509 (E_RNA) where: Base-Base interactions energy: -216.523 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.202 local terms energy: -102.311720 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -254.959224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.959224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.959224 (E_RNA) where: Base-Base interactions energy: -162.432 where: short stacking energy: -72.727 Base-Backbone interact. energy: -0.393 local terms energy: -92.134367 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -14.034 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -300.927619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.927619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.927619 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.254 local terms energy: -89.647075 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.020 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -246.186313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.186313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.186313 (E_RNA) where: Base-Base interactions energy: -160.876 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.430 local terms energy: -84.880985 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -149.358945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.358945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.358945 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.432 local terms energy: -69.665324 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -9.217 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -367.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.678326 (E_RNA) where: Base-Base interactions energy: -254.035 where: short stacking energy: -102.039 Base-Backbone interact. energy: 0.057 local terms energy: -113.700487 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -357.008193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.008193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008193 (E_RNA) where: Base-Base interactions energy: -254.572 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.224 local terms energy: -102.212758 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -15.957 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: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -352.442877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.442877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.442877 (E_RNA) where: Base-Base interactions energy: -233.729 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.002 local terms energy: -118.712258 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -366.585547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.585547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.585547 (E_RNA) where: Base-Base interactions energy: -257.533 where: short stacking energy: -103.972 Base-Backbone interact. energy: -0.196 local terms energy: -108.855893 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -327.122029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.122029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.122029 (E_RNA) where: Base-Base interactions energy: -221.503 where: short stacking energy: -101.203 Base-Backbone interact. energy: 0.574 local terms energy: -106.193069 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -320.014342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.014342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.014342 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.262 local terms energy: -108.043014 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -321.009004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.009004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.009004 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -101.668 Base-Backbone interact. energy: -0.064 local terms energy: -97.163250 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -12.941 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -301.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691449 (E_RNA) where: Base-Base interactions energy: -209.508 where: short stacking energy: -83.898 Base-Backbone interact. energy: -0.310 local terms energy: -91.873116 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -17.364 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -262.773223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.773223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.773223 (E_RNA) where: Base-Base interactions energy: -158.402 where: short stacking energy: -72.944 Base-Backbone interact. energy: 0.207 local terms energy: -104.579037 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -185.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.227067 (E_RNA) where: Base-Base interactions energy: -104.994 where: short stacking energy: -49.257 Base-Backbone interact. energy: 0.437 local terms energy: -80.669813 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -365.360996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.360996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.360996 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -103.677 Base-Backbone interact. energy: 1.184 local terms energy: -114.345703 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -350.804994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.804994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.804994 (E_RNA) where: Base-Base interactions energy: -232.943 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.705 local terms energy: -117.157108 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -30.683 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -344.569075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.569075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.569075 (E_RNA) where: Base-Base interactions energy: -231.832 where: short stacking energy: -82.658 Base-Backbone interact. energy: -1.103 local terms energy: -111.633695 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -368.511433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.511433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.511433 (E_RNA) where: Base-Base interactions energy: -251.480 where: short stacking energy: -101.837 Base-Backbone interact. energy: -0.166 local terms energy: -116.865474 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -315.343668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.343668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.343668 (E_RNA) where: Base-Base interactions energy: -206.315 where: short stacking energy: -92.367 Base-Backbone interact. energy: 1.370 local terms energy: -110.398780 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -12.041 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -320.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.781392 (E_RNA) where: Base-Base interactions energy: -227.542 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.536 local terms energy: -92.703403 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -303.054209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.054209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.054209 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -85.988 Base-Backbone interact. energy: -0.854 local terms energy: -89.524456 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -20.987 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: 467 Temperature: 1.250000 Total energy: -309.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.197947 (E_RNA) where: Base-Base interactions energy: -216.150 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.408 local terms energy: -92.639666 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -254.949729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.949729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.949729 (E_RNA) where: Base-Base interactions energy: -174.247 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.411 local terms energy: -80.291590 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -179.343832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.343832 (E_RNA) where: Base-Base interactions energy: -104.211 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.298 local terms energy: -74.835104 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -369.708186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.708186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708186 (E_RNA) where: Base-Base interactions energy: -248.863 where: short stacking energy: -98.607 Base-Backbone interact. energy: -0.486 local terms energy: -120.359372 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -21.310 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -338.819910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.819910 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.763 local terms energy: -99.254936 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -23.961 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: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -373.331773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331773 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -106.263 Base-Backbone interact. energy: -1.008 local terms energy: -114.097492 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -341.585925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.585925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.585925 (E_RNA) where: Base-Base interactions energy: -236.829 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.310 local terms energy: -104.446927 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -329.242066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.242066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.242066 (E_RNA) where: Base-Base interactions energy: -221.881 where: short stacking energy: -95.007 Base-Backbone interact. energy: -1.589 local terms energy: -105.771983 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -315.870531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.870531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.870531 (E_RNA) where: Base-Base interactions energy: -216.748 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.153 local terms energy: -98.969432 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -16.517 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -317.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.783622 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.726 local terms energy: -99.530632 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -11.163 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -313.886245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.886245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.886245 (E_RNA) where: Base-Base interactions energy: -212.413 where: short stacking energy: -88.689 Base-Backbone interact. energy: -0.189 local terms energy: -101.284365 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -244.567552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.567552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.567552 (E_RNA) where: Base-Base interactions energy: -162.192 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.588 local terms energy: -81.787232 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -16.536 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -110.704542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.704542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.704542 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -32.805 Base-Backbone interact. energy: -0.158 local terms energy: -73.699318 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -16.035 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -366.242999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.242999 (E_RNA) where: Base-Base interactions energy: -254.181 where: short stacking energy: -98.321 Base-Backbone interact. energy: -0.115 local terms energy: -111.946739 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -383.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.600644 (E_RNA) where: Base-Base interactions energy: -271.376 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.140 local terms energy: -112.084345 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -345.460808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.460808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.460808 (E_RNA) where: Base-Base interactions energy: -230.430 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.055 local terms energy: -114.976736 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -31.265 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: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -319.879505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879505 (E_RNA) where: Base-Base interactions energy: -224.335 where: short stacking energy: -99.768 Base-Backbone interact. energy: -0.178 local terms energy: -95.366057 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -337.021798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.021798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.021798 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -85.461 Base-Backbone interact. energy: -0.412 local terms energy: -101.680077 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -322.529331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.529331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.529331 (E_RNA) where: Base-Base interactions energy: -226.029 where: short stacking energy: -95.548 Base-Backbone interact. energy: 0.791 local terms energy: -97.291375 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -324.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.531355 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.180 local terms energy: -109.327227 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -287.575440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.575440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.575440 (E_RNA) where: Base-Base interactions energy: -199.317 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.372 local terms energy: -87.886299 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -15.513 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -248.368818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.368818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.368818 (E_RNA) where: Base-Base interactions energy: -165.985 where: short stacking energy: -74.460 Base-Backbone interact. energy: 0.049 local terms energy: -82.432801 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -110.870346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.870346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.870346 (E_RNA) where: Base-Base interactions energy: -45.820 where: short stacking energy: -45.046 Base-Backbone interact. energy: 1.573 local terms energy: -66.623232 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -10.531 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -390.698208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.698208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.698208 (E_RNA) where: Base-Base interactions energy: -274.096 where: short stacking energy: -109.961 Base-Backbone interact. energy: -0.643 local terms energy: -115.958336 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -359.198988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.198988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.198988 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -102.417 Base-Backbone interact. energy: 0.014 local terms energy: -108.656639 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -339.275512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.275512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.275512 (E_RNA) where: Base-Base interactions energy: -233.023 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.602 local terms energy: -105.650698 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -336.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949801 (E_RNA) where: Base-Base interactions energy: -230.257 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.732 local terms energy: -105.960610 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -328.688016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.688016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.688016 (E_RNA) where: Base-Base interactions energy: -242.881 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.532 local terms energy: -85.275193 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -315.598155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598155 (E_RNA) where: Base-Base interactions energy: -215.400 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.078 local terms energy: -100.120565 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -292.288651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.288651 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -71.238 Base-Backbone interact. energy: 0.067 local terms energy: -91.496255 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -296.444729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.444729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.444729 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.068 local terms energy: -88.327978 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -23.358 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -191.960768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.960768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.960768 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -58.126 Base-Backbone interact. energy: -2.603 local terms energy: -71.776437 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -140.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.820786 (E_RNA) where: Base-Base interactions energy: -70.211 where: short stacking energy: -44.000 Base-Backbone interact. energy: -0.220 local terms energy: -70.390062 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -388.658643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.658643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.658643 (E_RNA) where: Base-Base interactions energy: -275.422 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.498 local terms energy: -112.738434 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -359.726879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.726879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.726879 (E_RNA) where: Base-Base interactions energy: -254.652 where: short stacking energy: -103.572 Base-Backbone interact. energy: -0.812 local terms energy: -104.262837 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -13.946 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -340.180273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.180273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.180273 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.038 local terms energy: -109.027087 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -339.898602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.898602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.898602 (E_RNA) where: Base-Base interactions energy: -236.677 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.398 local terms energy: -102.822806 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.883 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -339.169873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169873 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -104.845 Base-Backbone interact. energy: -0.341 local terms energy: -111.769881 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -28.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -305.407443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.407443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.407443 (E_RNA) where: Base-Base interactions energy: -212.094 where: short stacking energy: -87.021 Base-Backbone interact. energy: 0.027 local terms energy: -93.340544 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -306.086871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.086871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.086871 (E_RNA) where: Base-Base interactions energy: -209.979 where: short stacking energy: -87.795 Base-Backbone interact. energy: 1.303 local terms energy: -97.410457 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.376 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -293.724678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.724678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.724678 (E_RNA) where: Base-Base interactions energy: -195.372 where: short stacking energy: -87.704 Base-Backbone interact. energy: 0.554 local terms energy: -98.905769 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -166.398498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.398498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.398498 (E_RNA) where: Base-Base interactions energy: -91.728 where: short stacking energy: -51.408 Base-Backbone interact. energy: 0.272 local terms energy: -74.942020 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -134.973124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.973124 (E_RNA) where: Base-Base interactions energy: -64.283 where: short stacking energy: -37.431 Base-Backbone interact. energy: -0.263 local terms energy: -70.426677 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: 0.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -384.065170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.065170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.065170 (E_RNA) where: Base-Base interactions energy: -274.371 where: short stacking energy: -108.452 Base-Backbone interact. energy: -0.277 local terms energy: -109.417441 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.645 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -363.977113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.977113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977113 (E_RNA) where: Base-Base interactions energy: -252.122 where: short stacking energy: -100.900 Base-Backbone interact. energy: -1.158 local terms energy: -110.696908 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -29.170 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -349.309721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.309721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.309721 (E_RNA) where: Base-Base interactions energy: -244.039 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.969 local terms energy: -104.302264 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -339.209512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.209512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.209512 (E_RNA) where: Base-Base interactions energy: -229.405 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.135 local terms energy: -109.670157 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -23.159 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: 472 Temperature: 1.100000 Total energy: -329.005999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005999 (E_RNA) where: Base-Base interactions energy: -222.994 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.054 local terms energy: -105.958171 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -320.228328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.228328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.228328 (E_RNA) where: Base-Base interactions energy: -226.264 where: short stacking energy: -102.163 Base-Backbone interact. energy: 0.309 local terms energy: -94.273340 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -25.960 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -311.743798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.743798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.743798 (E_RNA) where: Base-Base interactions energy: -207.891 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.845 local terms energy: -103.007728 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -21.732 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -313.355688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.355688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.355688 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -95.208 Base-Backbone interact. energy: 1.948 local terms energy: -105.413192 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -172.620844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.620844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.620844 (E_RNA) where: Base-Base interactions energy: -91.278 where: short stacking energy: -51.971 Base-Backbone interact. energy: 5.878 local terms energy: -87.220713 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -3.405 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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -124.514746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.514746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.514746 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -41.304 Base-Backbone interact. energy: -1.041 local terms energy: -70.994467 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -10.252 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: 473 Temperature: 0.900000 Total energy: -394.417290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.417290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.417290 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -112.677 Base-Backbone interact. energy: -1.006 local terms energy: -121.476958 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -31.504 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -361.202298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.202298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.202298 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -103.925 Base-Backbone interact. energy: -0.691 local terms energy: -110.297692 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -365.297721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.297721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.297721 (E_RNA) where: Base-Base interactions energy: -258.542 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.297 local terms energy: -106.459183 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -336.761951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.761951 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.108 local terms energy: -108.566412 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -31.369 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -341.831661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.831661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.831661 (E_RNA) where: Base-Base interactions energy: -225.788 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.164 local terms energy: -115.879646 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -315.876484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.876484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.876484 (E_RNA) where: Base-Base interactions energy: -213.216 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.183 local terms energy: -102.478061 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -14.698 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -319.796023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.796023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.796023 (E_RNA) where: Base-Base interactions energy: -212.246 where: short stacking energy: -96.409 Base-Backbone interact. energy: 0.039 local terms energy: -107.589218 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -295.288200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.288200 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -87.836 Base-Backbone interact. energy: 0.281 local terms energy: -97.578543 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.982 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -167.935714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.935714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.935714 (E_RNA) where: Base-Base interactions energy: -93.787 where: short stacking energy: -47.456 Base-Backbone interact. energy: -0.220 local terms energy: -73.927993 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -3.497 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: 473 Temperature: 1.350000 Total energy: -107.979729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.979729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.979729 (E_RNA) where: Base-Base interactions energy: -44.119 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.432 local terms energy: -63.428834 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -364.364574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.364574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.364574 (E_RNA) where: Base-Base interactions energy: -244.501 where: short stacking energy: -96.138 Base-Backbone interact. energy: -1.198 local terms energy: -118.666199 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -389.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056878 (E_RNA) where: Base-Base interactions energy: -280.378 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.169 local terms energy: -108.509694 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -342.934549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.934549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.934549 (E_RNA) where: Base-Base interactions energy: -224.431 where: short stacking energy: -103.625 Base-Backbone interact. energy: -0.045 local terms energy: -118.459033 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.304 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -343.190817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.190817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190817 (E_RNA) where: Base-Base interactions energy: -249.359 where: short stacking energy: -99.763 Base-Backbone interact. energy: -1.375 local terms energy: -92.456624 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -19.835 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: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -322.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.343083 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -96.100 Base-Backbone interact. energy: 0.568 local terms energy: -100.577786 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -23.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -324.538707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.538707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.538707 (E_RNA) where: Base-Base interactions energy: -217.252 where: short stacking energy: -83.526 Base-Backbone interact. energy: -1.151 local terms energy: -106.135525 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -17.764 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -336.678327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.678327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.678327 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.665 local terms energy: -101.087892 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -299.910747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.910747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.910747 (E_RNA) where: Base-Base interactions energy: -208.111 where: short stacking energy: -94.978 Base-Backbone interact. energy: -0.633 local terms energy: -91.166599 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -22.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -147.730936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.730936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.730936 (E_RNA) where: Base-Base interactions energy: -81.250 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.335 local terms energy: -66.145865 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -122.441736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.441736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.441736 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -41.292 Base-Backbone interact. energy: 4.869 local terms energy: -70.775072 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -370.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259328 (E_RNA) where: Base-Base interactions energy: -253.734 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.215 local terms energy: -116.310837 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -28.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -391.196723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.196723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.196723 (E_RNA) where: Base-Base interactions energy: -268.784 where: short stacking energy: -108.509 Base-Backbone interact. energy: -0.347 local terms energy: -122.065328 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -345.912898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.912898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.912898 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -94.909 Base-Backbone interact. energy: 0.006 local terms energy: -109.712443 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.602 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -351.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.349559 (E_RNA) where: Base-Base interactions energy: -236.987 where: short stacking energy: -96.034 Base-Backbone interact. energy: -0.223 local terms energy: -114.139179 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -336.671770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.671770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.671770 (E_RNA) where: Base-Base interactions energy: -224.374 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.182 local terms energy: -112.115300 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -25.130 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -323.140498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140498 (E_RNA) where: Base-Base interactions energy: -217.354 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.038 local terms energy: -105.748965 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -297.033463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.033463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033463 (E_RNA) where: Base-Base interactions energy: -191.455 where: short stacking energy: -83.454 Base-Backbone interact. energy: -0.245 local terms energy: -105.334148 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -299.513958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.513958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.513958 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -80.988 Base-Backbone interact. energy: 0.084 local terms energy: -99.044223 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -128.901357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.901357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.901357 (E_RNA) where: Base-Base interactions energy: -57.293 where: short stacking energy: -42.520 Base-Backbone interact. energy: -0.200 local terms energy: -71.409130 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -111.660382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660382 (E_RNA) where: Base-Base interactions energy: -30.435 where: short stacking energy: -28.879 Base-Backbone interact. energy: -0.204 local terms energy: -81.022048 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -389.938720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938720 (E_RNA) where: Base-Base interactions energy: -280.088 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.193 local terms energy: -109.657721 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -370.464425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.464425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.464425 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -98.597 Base-Backbone interact. energy: -0.574 local terms energy: -120.043636 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -342.015394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.015394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.015394 (E_RNA) where: Base-Base interactions energy: -235.732 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.860 local terms energy: -105.423316 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -337.619294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.619294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.619294 (E_RNA) where: Base-Base interactions energy: -226.758 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.004 local terms energy: -110.857597 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -26.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -336.865575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.865575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.865575 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -104.515 Base-Backbone interact. energy: 0.577 local terms energy: -104.908769 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -323.087210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.087210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.087210 (E_RNA) where: Base-Base interactions energy: -209.520 where: short stacking energy: -90.094 Base-Backbone interact. energy: 0.466 local terms energy: -114.032975 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -298.891395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.891395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.891395 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -84.658 Base-Backbone interact. energy: -0.072 local terms energy: -87.737446 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -286.154925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.154925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.154925 (E_RNA) where: Base-Base interactions energy: -196.010 where: short stacking energy: -81.195 Base-Backbone interact. energy: 1.266 local terms energy: -91.410622 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -18.406 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: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -122.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.930612 (E_RNA) where: Base-Base interactions energy: -42.248 where: short stacking energy: -35.695 Base-Backbone interact. energy: -1.087 local terms energy: -79.594981 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.599 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -156.735423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.735423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.735423 (E_RNA) where: Base-Base interactions energy: -82.905 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.282 local terms energy: -73.547708 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -8.934 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -385.866339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.866339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.866339 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.333 local terms energy: -110.569827 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.420 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -355.531763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.531763 (E_RNA) where: Base-Base interactions energy: -245.399 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.150 local terms energy: -109.983366 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -360.801459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.801459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.801459 (E_RNA) where: Base-Base interactions energy: -252.627 where: short stacking energy: -98.782 Base-Backbone interact. energy: 0.262 local terms energy: -108.436496 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -26.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -338.297706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.297706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.297706 (E_RNA) where: Base-Base interactions energy: -223.939 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.479 local terms energy: -113.879345 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -319.120112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.120112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.120112 (E_RNA) where: Base-Base interactions energy: -206.534 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.414 local terms energy: -112.172509 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -15.430 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -317.250393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.250393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.250393 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -93.860 Base-Backbone interact. energy: -1.224 local terms energy: -100.725562 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -25.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -304.992890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.992890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.992890 (E_RNA) where: Base-Base interactions energy: -209.157 where: short stacking energy: -90.591 Base-Backbone interact. energy: 0.939 local terms energy: -96.774458 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -12.718 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: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -280.763570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.763570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.763570 (E_RNA) where: Base-Base interactions energy: -180.995 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.408 local terms energy: -99.360681 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -129.665532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.665532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.665532 (E_RNA) where: Base-Base interactions energy: -58.775 where: short stacking energy: -33.713 Base-Backbone interact. energy: -1.027 local terms energy: -69.863847 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: 1.160 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -146.574844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.574844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.574844 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.039 local terms energy: -68.463790 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -391.353952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.353952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353952 (E_RNA) where: Base-Base interactions energy: -280.834 where: short stacking energy: -108.948 Base-Backbone interact. energy: -0.194 local terms energy: -110.325628 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -344.204066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.204066 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.757 local terms energy: -111.645944 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -14.167 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -356.336392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.336392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.336392 (E_RNA) where: Base-Base interactions energy: -243.250 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.193 local terms energy: -112.893248 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -341.071916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.071916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.071916 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -103.301 Base-Backbone interact. energy: -0.114 local terms energy: -112.443534 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -324.815783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.815783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.815783 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.064 local terms energy: -106.390956 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -303.524007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524007 (E_RNA) where: Base-Base interactions energy: -202.776 where: short stacking energy: -83.428 Base-Backbone interact. energy: 0.784 local terms energy: -101.532383 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -314.010486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.010486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.010486 (E_RNA) where: Base-Base interactions energy: -220.633 where: short stacking energy: -86.884 Base-Backbone interact. energy: -0.475 local terms energy: -92.902349 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -308.239396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.239396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.239396 (E_RNA) where: Base-Base interactions energy: -201.609 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.615 local terms energy: -106.015506 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -134.080168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.080168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.080168 (E_RNA) where: Base-Base interactions energy: -60.804 where: short stacking energy: -42.168 Base-Backbone interact. energy: -1.078 local terms energy: -72.198339 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -5.470 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -121.719886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.719886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.719886 (E_RNA) where: Base-Base interactions energy: -49.641 where: short stacking energy: -34.887 Base-Backbone interact. energy: 1.086 local terms energy: -73.164355 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -4.242 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -388.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700812 (E_RNA) where: Base-Base interactions energy: -272.907 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.927 local terms energy: -114.866330 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -358.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.357036 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.294 local terms energy: -120.364107 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -22.730 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: 479 Temperature: 1.000000 Total energy: -348.966349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.966349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966349 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.383 local terms energy: -115.103711 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -347.316911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.316911 (E_RNA) where: Base-Base interactions energy: -226.654 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.060 local terms energy: -120.602852 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -32.036 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -336.771963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.771963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.771963 (E_RNA) where: Base-Base interactions energy: -228.067 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.044 local terms energy: -108.660955 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -29.770 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -316.169208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.169208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.169208 (E_RNA) where: Base-Base interactions energy: -214.893 where: short stacking energy: -95.890 Base-Backbone interact. energy: -0.419 local terms energy: -100.857643 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.882 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -308.058569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.058569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.058569 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.259 local terms energy: -95.758187 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -9.055 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -309.553908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.553908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.553908 (E_RNA) where: Base-Base interactions energy: -210.417 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.142 local terms energy: -98.994357 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -15.174 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -114.981384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.981384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.981384 (E_RNA) where: Base-Base interactions energy: -37.506 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.361 local terms energy: -77.114760 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -110.436673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.436673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.436673 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.408 local terms energy: -66.090612 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: 3.351 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: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -371.072504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072504 (E_RNA) where: Base-Base interactions energy: -252.015 where: short stacking energy: -98.940 Base-Backbone interact. energy: -0.660 local terms energy: -118.398272 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -25.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -384.600280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.600280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.600280 (E_RNA) where: Base-Base interactions energy: -271.507 where: short stacking energy: -107.382 Base-Backbone interact. energy: -0.160 local terms energy: -112.932737 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -345.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.850860 (E_RNA) where: Base-Base interactions energy: -237.507 where: short stacking energy: -110.375 Base-Backbone interact. energy: 0.789 local terms energy: -109.132311 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -346.007148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.007148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.007148 (E_RNA) where: Base-Base interactions energy: -234.459 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.761 local terms energy: -110.787099 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -344.871359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.871359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.871359 (E_RNA) where: Base-Base interactions energy: -232.033 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.108 local terms energy: -112.730692 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -32.868 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -308.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.957907 (E_RNA) where: Base-Base interactions energy: -210.172 where: short stacking energy: -89.726 Base-Backbone interact. energy: -1.059 local terms energy: -97.726776 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -306.709882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.709882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.709882 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -90.066 Base-Backbone interact. energy: -0.057 local terms energy: -99.071026 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -306.431302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.431302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.431302 (E_RNA) where: Base-Base interactions energy: -209.040 where: short stacking energy: -86.206 Base-Backbone interact. energy: -2.479 local terms energy: -94.912424 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -115.257711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.257711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.257711 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -33.224 Base-Backbone interact. energy: -0.371 local terms energy: -81.294614 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -113.293129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293129 (E_RNA) where: Base-Base interactions energy: -44.658 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.029 local terms energy: -68.605452 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -10.765 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -368.724429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.724429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.724429 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -98.936 Base-Backbone interact. energy: -0.057 local terms energy: -110.396739 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -336.440633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.440633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.440633 (E_RNA) where: Base-Base interactions energy: -221.625 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.403 local terms energy: -114.413216 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -25.291 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: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -384.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.772298 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -105.659 Base-Backbone interact. energy: -0.255 local terms energy: -115.703088 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -347.234964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.234964 (E_RNA) where: Base-Base interactions energy: -235.027 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.128 local terms energy: -112.079622 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -334.440935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.440935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.440935 (E_RNA) where: Base-Base interactions energy: -222.942 where: short stacking energy: -104.124 Base-Backbone interact. energy: -0.235 local terms energy: -111.263495 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -29.786 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -315.786485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.786485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.786485 (E_RNA) where: Base-Base interactions energy: -209.118 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.010 local terms energy: -106.658413 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -312.088703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.088703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.088703 (E_RNA) where: Base-Base interactions energy: -212.708 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.205 local terms energy: -99.175809 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -19.402 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: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -297.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.024961 (E_RNA) where: Base-Base interactions energy: -195.417 where: short stacking energy: -83.741 Base-Backbone interact. energy: 1.870 local terms energy: -103.478408 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -116.128040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.128040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.128040 (E_RNA) where: Base-Base interactions energy: -39.559 where: short stacking energy: -34.950 Base-Backbone interact. energy: 0.846 local terms energy: -77.414350 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -135.017557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.017557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.017557 (E_RNA) where: Base-Base interactions energy: -72.387 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.218 local terms energy: -62.412917 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -365.254793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.254793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.254793 (E_RNA) where: Base-Base interactions energy: -258.283 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.037 local terms energy: -106.934475 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -344.054525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.054525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.054525 (E_RNA) where: Base-Base interactions energy: -233.396 where: short stacking energy: -104.809 Base-Backbone interact. energy: 0.136 local terms energy: -110.794229 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -352.906637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.906637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.906637 (E_RNA) where: Base-Base interactions energy: -247.972 where: short stacking energy: -99.688 Base-Backbone interact. energy: -0.462 local terms energy: -104.472870 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -370.721894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.721894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.721894 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -101.081 Base-Backbone interact. energy: -0.289 local terms energy: -104.709670 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.159 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -340.130607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.130607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.130607 (E_RNA) where: Base-Base interactions energy: -227.118 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.636 local terms energy: -112.377234 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -32.500 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -315.005181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.005181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.005181 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.185 local terms energy: -101.867885 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -309.208679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.208679 (E_RNA) where: Base-Base interactions energy: -213.212 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.189 local terms energy: -95.808590 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -243.421943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.421943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.421943 (E_RNA) where: Base-Base interactions energy: -160.363 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.197 local terms energy: -82.862074 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -8.459 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: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -130.254981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.254981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.254981 (E_RNA) where: Base-Base interactions energy: -60.002 where: short stacking energy: -50.706 Base-Backbone interact. energy: 1.270 local terms energy: -71.522745 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -108.354419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.354419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.354419 (E_RNA) where: Base-Base interactions energy: -38.946 where: short stacking energy: -34.155 Base-Backbone interact. energy: 0.273 local terms energy: -69.681500 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -1.000 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -373.906412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906412 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.180 local terms energy: -107.244035 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -349.757575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.757575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.757575 (E_RNA) where: Base-Base interactions energy: -247.273 where: short stacking energy: -94.115 Base-Backbone interact. energy: -1.020 local terms energy: -101.464711 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -20.063 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -335.947674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.947674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.947674 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -101.019 Base-Backbone interact. energy: -1.031 local terms energy: -104.022366 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -356.429860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.429860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.429860 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -109.407 Base-Backbone interact. energy: -1.065 local terms energy: -112.474527 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.572 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -364.881872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.881872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.881872 (E_RNA) where: Base-Base interactions energy: -264.421 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.212 local terms energy: -100.249610 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -314.787109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.787109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.787109 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.113 local terms energy: -92.918744 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.569 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -305.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.326805 (E_RNA) where: Base-Base interactions energy: -218.147 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.347 local terms energy: -86.832690 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -255.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.752721 (E_RNA) where: Base-Base interactions energy: -159.865 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.023 local terms energy: -95.864404 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -14.686 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: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -116.844236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.844236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.844236 (E_RNA) where: Base-Base interactions energy: -60.021 where: short stacking energy: -45.011 Base-Backbone interact. energy: -0.499 local terms energy: -56.324913 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -126.523092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.523092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.523092 (E_RNA) where: Base-Base interactions energy: -60.094 where: short stacking energy: -55.714 Base-Backbone interact. energy: 0.575 local terms energy: -67.003753 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -7.817 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -361.953094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.953094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.953094 (E_RNA) where: Base-Base interactions energy: -238.065 where: short stacking energy: -97.019 Base-Backbone interact. energy: -1.009 local terms energy: -122.878656 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -358.205286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.205286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.205286 (E_RNA) where: Base-Base interactions energy: -253.687 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.622 local terms energy: -103.896094 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -350.731701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.731701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.731701 (E_RNA) where: Base-Base interactions energy: -230.923 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.071 local terms energy: -119.737477 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -335.187750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.187750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.187750 (E_RNA) where: Base-Base interactions energy: -228.181 where: short stacking energy: -93.548 Base-Backbone interact. energy: 2.725 local terms energy: -109.731949 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -361.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.304885 (E_RNA) where: Base-Base interactions energy: -255.505 where: short stacking energy: -98.992 Base-Backbone interact. energy: 1.855 local terms energy: -107.655129 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -310.397827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.397827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.397827 (E_RNA) where: Base-Base interactions energy: -210.252 where: short stacking energy: -94.552 Base-Backbone interact. energy: -0.569 local terms energy: -99.576636 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -12.713 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -291.027305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.027305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.027305 (E_RNA) where: Base-Base interactions energy: -199.152 where: short stacking energy: -80.000 Base-Backbone interact. energy: 0.423 local terms energy: -92.297971 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -243.879644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.879644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.879644 (E_RNA) where: Base-Base interactions energy: -162.842 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.022 local terms energy: -81.015938 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -173.278405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.278405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.278405 (E_RNA) where: Base-Base interactions energy: -93.360 where: short stacking energy: -48.193 Base-Backbone interact. energy: -0.092 local terms energy: -79.826526 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -113.277046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.277046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.277046 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.041 local terms energy: -69.894163 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -358.974527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.974527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.974527 (E_RNA) where: Base-Base interactions energy: -253.840 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.126 local terms energy: -105.008522 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -16.172 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -366.282381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282381 (E_RNA) where: Base-Base interactions energy: -250.401 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.509 local terms energy: -115.372808 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -354.233476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.233476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.233476 (E_RNA) where: Base-Base interactions energy: -250.497 where: short stacking energy: -99.568 Base-Backbone interact. energy: -0.166 local terms energy: -103.570109 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -376.850025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.850025 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -104.574 Base-Backbone interact. energy: 0.825 local terms energy: -104.036269 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -333.099960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.099960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099960 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -107.894 Base-Backbone interact. energy: 0.258 local terms energy: -104.898858 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -318.202430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.202430 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.569 local terms energy: -97.712073 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -14.901 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -294.587074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.587074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.587074 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -87.120 Base-Backbone interact. energy: -0.149 local terms energy: -85.252829 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -254.986167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.986167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.986167 (E_RNA) where: Base-Base interactions energy: -161.444 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.398 local terms energy: -93.144525 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -16.422 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -187.604359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.604359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.604359 (E_RNA) where: Base-Base interactions energy: -107.750 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.751 local terms energy: -79.103665 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -10.179 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: 485 Temperature: 1.350000 Total energy: -117.686355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.686355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.686355 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -44.127 Base-Backbone interact. energy: -0.032 local terms energy: -73.526823 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -0.171 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -371.021237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.021237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.021237 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -119.890 Base-Backbone interact. energy: -0.018 local terms energy: -124.957406 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -362.534457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.534457 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -102.794 Base-Backbone interact. energy: -0.383 local terms energy: -105.117612 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -378.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.575654 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.160 local terms energy: -114.587857 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -341.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.142230 (E_RNA) where: Base-Base interactions energy: -242.766 where: short stacking energy: -90.699 Base-Backbone interact. energy: -0.648 local terms energy: -97.728022 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -325.475817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.475817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.475817 (E_RNA) where: Base-Base interactions energy: -224.189 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.683 local terms energy: -100.603598 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -19.750 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: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -305.794372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.794372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.794372 (E_RNA) where: Base-Base interactions energy: -208.480 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.884 local terms energy: -96.430900 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -311.991011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.991011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.991011 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -87.171 Base-Backbone interact. energy: -1.478 local terms energy: -94.407284 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -245.695524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.695524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.695524 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -67.592 Base-Backbone interact. energy: -1.395 local terms energy: -78.673496 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -196.731323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.731323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.731323 (E_RNA) where: Base-Base interactions energy: -134.752 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.253 local terms energy: -61.726350 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -11.850 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -108.061969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.061969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.061969 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -22.003 Base-Backbone interact. energy: -0.395 local terms energy: -64.126138 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -1.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -366.611493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.611493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.611493 (E_RNA) where: Base-Base interactions energy: -248.221 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.280 local terms energy: -118.110512 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -33.125 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: 8 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -359.797691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.797691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.797691 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.330 local terms energy: -110.708897 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -356.106363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.106363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.106363 (E_RNA) where: Base-Base interactions energy: -243.680 where: short stacking energy: -95.900 Base-Backbone interact. energy: -1.168 local terms energy: -111.258906 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -331.585524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.585524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.585524 (E_RNA) where: Base-Base interactions energy: -221.625 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.143 local terms energy: -109.817645 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.002 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: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -331.959023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.959023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.959023 (E_RNA) where: Base-Base interactions energy: -237.502 where: short stacking energy: -85.736 Base-Backbone interact. energy: -0.273 local terms energy: -94.183244 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.776 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: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -315.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.108188 (E_RNA) where: Base-Base interactions energy: -217.631 where: short stacking energy: -96.206 Base-Backbone interact. energy: -1.040 local terms energy: -96.437361 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -314.218344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.218344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.218344 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -96.337 Base-Backbone interact. energy: -1.337 local terms energy: -90.735528 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -249.018102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.018102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.018102 (E_RNA) where: Base-Base interactions energy: -154.689 where: short stacking energy: -80.219 Base-Backbone interact. energy: -0.014 local terms energy: -94.315991 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -213.795388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.795388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.795388 (E_RNA) where: Base-Base interactions energy: -126.852 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.251 local terms energy: -86.692248 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -120.388841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388841 (E_RNA) where: Base-Base interactions energy: -53.806 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.260 local terms energy: -66.322245 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -369.927075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.927075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.927075 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -100.302 Base-Backbone interact. energy: 0.177 local terms energy: -118.967446 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -19.814 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -354.090483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.090483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090483 (E_RNA) where: Base-Base interactions energy: -241.258 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.737 local terms energy: -112.094634 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -346.423526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.423526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.423526 (E_RNA) where: Base-Base interactions energy: -233.628 where: short stacking energy: -109.523 Base-Backbone interact. energy: -0.784 local terms energy: -112.011393 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -13.961 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: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -354.798252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.798252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.798252 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.388 local terms energy: -109.320330 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -324.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.878694 (E_RNA) where: Base-Base interactions energy: -221.143 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.166 local terms energy: -103.570234 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.668 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: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -330.140055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.140055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.140055 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -94.450 Base-Backbone interact. energy: -1.221 local terms energy: -103.821859 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -320.968427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.968427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.968427 (E_RNA) where: Base-Base interactions energy: -216.455 where: short stacking energy: -91.896 Base-Backbone interact. energy: -0.397 local terms energy: -104.116563 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -232.832866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.832866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.832866 (E_RNA) where: Base-Base interactions energy: -134.429 where: short stacking energy: -65.108 Base-Backbone interact. energy: -0.606 local terms energy: -97.798250 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -13.777 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: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -112.514412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.514412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.514412 (E_RNA) where: Base-Base interactions energy: -49.511 where: short stacking energy: -47.939 Base-Backbone interact. energy: -0.279 local terms energy: -62.725300 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -240.172760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.172760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.172760 (E_RNA) where: Base-Base interactions energy: -150.046 where: short stacking energy: -73.926 Base-Backbone interact. energy: -0.099 local terms energy: -90.027907 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -390.491330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.491330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.491330 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -112.914 Base-Backbone interact. energy: -0.175 local terms energy: -122.934263 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -343.759708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.759708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.759708 (E_RNA) where: Base-Base interactions energy: -233.588 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.069 local terms energy: -110.101971 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -345.768101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.768101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.768101 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -103.595 Base-Backbone interact. energy: -1.831 local terms energy: -126.100576 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -342.396751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.396751 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.208 local terms energy: -108.236372 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -317.120751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.120751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.120751 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -96.004 Base-Backbone interact. energy: -0.567 local terms energy: -109.027295 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -28.841 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -309.455939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.455939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.455939 (E_RNA) where: Base-Base interactions energy: -214.180 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.834 local terms energy: -94.441894 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -324.489518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.489518 (E_RNA) where: Base-Base interactions energy: -222.658 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.608 local terms energy: -101.223492 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -236.236371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.236371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.236371 (E_RNA) where: Base-Base interactions energy: -150.622 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.664 local terms energy: -84.950595 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -18.696 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -123.997461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.997461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.997461 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.679 local terms energy: -77.026410 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -202.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.074171 (E_RNA) where: Base-Base interactions energy: -122.000 where: short stacking energy: -56.855 Base-Backbone interact. energy: 0.375 local terms energy: -80.449008 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -386.323060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.323060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.323060 (E_RNA) where: Base-Base interactions energy: -273.222 where: short stacking energy: -105.467 Base-Backbone interact. energy: -0.250 local terms energy: -112.851376 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -361.406037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406037 (E_RNA) where: Base-Base interactions energy: -239.166 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.587 local terms energy: -121.652665 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -355.152327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.152327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.152327 (E_RNA) where: Base-Base interactions energy: -241.692 where: short stacking energy: -93.541 Base-Backbone interact. energy: -0.523 local terms energy: -112.937451 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -24.766 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: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -339.539282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.539282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539282 (E_RNA) where: Base-Base interactions energy: -224.725 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.611 local terms energy: -114.203908 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -31.609 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: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -292.178792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.178792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178792 (E_RNA) where: Base-Base interactions energy: -194.080 where: short stacking energy: -84.079 Base-Backbone interact. energy: -0.456 local terms energy: -97.642487 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -313.366188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.366188 (E_RNA) where: Base-Base interactions energy: -207.307 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.107 local terms energy: -105.951614 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -26.101 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: 490 Temperature: 1.200000 Total energy: -313.630482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.630482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.630482 (E_RNA) where: Base-Base interactions energy: -211.336 where: short stacking energy: -93.046 Base-Backbone interact. energy: -0.103 local terms energy: -102.191711 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -261.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.952719 (E_RNA) where: Base-Base interactions energy: -164.038 where: short stacking energy: -79.653 Base-Backbone interact. energy: -2.232 local terms energy: -95.683308 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -21.771 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: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -248.053430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.053430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.053430 (E_RNA) where: Base-Base interactions energy: -167.305 where: short stacking energy: -74.734 Base-Backbone interact. energy: -0.426 local terms energy: -80.323020 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -145.318146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.318146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.318146 (E_RNA) where: Base-Base interactions energy: -83.124 where: short stacking energy: -45.612 Base-Backbone interact. energy: 0.790 local terms energy: -62.984143 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -388.865766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.865766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.865766 (E_RNA) where: Base-Base interactions energy: -272.926 where: short stacking energy: -111.109 Base-Backbone interact. energy: -1.007 local terms energy: -114.932261 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -363.281078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.281078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.281078 (E_RNA) where: Base-Base interactions energy: -245.409 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.501 local terms energy: -117.371011 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -331.015517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.015517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.015517 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.547 local terms energy: -103.419445 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -16.178 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -345.826072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826072 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -99.544 Base-Backbone interact. energy: -1.008 local terms energy: -122.450331 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -320.061278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.061278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.061278 (E_RNA) where: Base-Base interactions energy: -221.361 where: short stacking energy: -98.014 Base-Backbone interact. energy: 0.130 local terms energy: -98.829527 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -322.058031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.058031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.058031 (E_RNA) where: Base-Base interactions energy: -224.291 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.116 local terms energy: -97.651218 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -24.863 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: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -317.395827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.395827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.395827 (E_RNA) where: Base-Base interactions energy: -211.405 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.100 local terms energy: -105.890235 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -276.602530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.602530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.602530 (E_RNA) where: Base-Base interactions energy: -188.492 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.009 local terms energy: -88.101229 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -27.935 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -241.649528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.649528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.649528 (E_RNA) where: Base-Base interactions energy: -164.855 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.257 local terms energy: -76.537311 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -106.754506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.754506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.754506 (E_RNA) where: Base-Base interactions energy: -25.806 where: short stacking energy: -24.262 Base-Backbone interact. energy: -2.436 local terms energy: -78.512013 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: 3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -388.180583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.180583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.180583 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -103.257 Base-Backbone interact. energy: -0.313 local terms energy: -117.261401 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -361.057845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.057845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.057845 (E_RNA) where: Base-Base interactions energy: -250.968 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.488 local terms energy: -109.602204 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -334.527584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.527584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.527584 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -88.997 Base-Backbone interact. energy: 0.120 local terms energy: -104.761959 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.893 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -334.401881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.401881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.401881 (E_RNA) where: Base-Base interactions energy: -219.878 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.118 local terms energy: -114.406330 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -314.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.557923 (E_RNA) where: Base-Base interactions energy: -217.218 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.373 local terms energy: -96.966728 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -23.023 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: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -315.019090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.019090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.019090 (E_RNA) where: Base-Base interactions energy: -219.731 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.382 local terms energy: -94.906560 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -321.436592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.436592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.436592 (E_RNA) where: Base-Base interactions energy: -218.269 where: short stacking energy: -91.884 Base-Backbone interact. energy: 0.419 local terms energy: -103.586818 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -240.973551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.973551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.973551 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -78.777 Base-Backbone interact. energy: -1.019 local terms energy: -77.989609 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -203.283009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.283009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.283009 (E_RNA) where: Base-Base interactions energy: -129.650 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.684 local terms energy: -72.948899 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -122.397186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.397186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.397186 (E_RNA) where: Base-Base interactions energy: -65.481 where: short stacking energy: -58.530 Base-Backbone interact. energy: 0.343 local terms energy: -57.259798 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -5.479 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -389.481224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.481224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.481224 (E_RNA) where: Base-Base interactions energy: -272.090 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.715 local terms energy: -116.675769 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -365.867626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.867626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867626 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.426 local terms energy: -110.954987 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -342.360523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.360523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.360523 (E_RNA) where: Base-Base interactions energy: -230.360 where: short stacking energy: -101.235 Base-Backbone interact. energy: 0.029 local terms energy: -112.029372 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -328.513428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.513428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.513428 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -97.846 Base-Backbone interact. energy: -0.155 local terms energy: -105.940627 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -330.036816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.036816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.036816 (E_RNA) where: Base-Base interactions energy: -215.930 where: short stacking energy: -93.793 Base-Backbone interact. energy: -0.713 local terms energy: -113.393732 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -317.736286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.736286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.736286 (E_RNA) where: Base-Base interactions energy: -224.332 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.245 local terms energy: -93.159497 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -304.894508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.894508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.894508 (E_RNA) where: Base-Base interactions energy: -214.352 where: short stacking energy: -79.093 Base-Backbone interact. energy: 0.140 local terms energy: -90.682230 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -295.733621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.733621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.733621 (E_RNA) where: Base-Base interactions energy: -197.883 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.023 local terms energy: -97.828098 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -170.199889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.199889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.199889 (E_RNA) where: Base-Base interactions energy: -105.938 where: short stacking energy: -51.736 Base-Backbone interact. energy: -0.062 local terms energy: -64.199807 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -111.873756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.873756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.873756 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -34.443 Base-Backbone interact. energy: -0.979 local terms energy: -63.734284 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: 1.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -386.777312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777312 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -106.284 Base-Backbone interact. energy: -0.735 local terms energy: -112.857832 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -364.445525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.445525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.445525 (E_RNA) where: Base-Base interactions energy: -251.251 where: short stacking energy: -104.976 Base-Backbone interact. energy: -0.139 local terms energy: -113.056112 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -329.891452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.891452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.891452 (E_RNA) where: Base-Base interactions energy: -226.314 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.663 local terms energy: -102.914210 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -17.973 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -342.099999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.099999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.099999 (E_RNA) where: Base-Base interactions energy: -225.153 where: short stacking energy: -103.794 Base-Backbone interact. energy: 0.253 local terms energy: -117.200728 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -323.208575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.208575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.208575 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.161 local terms energy: -106.778224 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -319.574728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.574728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.574728 (E_RNA) where: Base-Base interactions energy: -218.891 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.158 local terms energy: -100.525070 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -311.070206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.070206 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.688 local terms energy: -99.475789 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -308.870077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.870077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.870077 (E_RNA) where: Base-Base interactions energy: -203.966 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.005 local terms energy: -104.899894 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -173.511236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.511236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.511236 (E_RNA) where: Base-Base interactions energy: -84.913 where: short stacking energy: -41.036 Base-Backbone interact. energy: -0.524 local terms energy: -88.074446 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -118.784997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.784997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.784997 (E_RNA) where: Base-Base interactions energy: -48.077 where: short stacking energy: -47.827 Base-Backbone interact. energy: -0.021 local terms energy: -70.687267 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -6.399 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: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -394.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293555 (E_RNA) where: Base-Base interactions energy: -271.829 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.710 local terms energy: -121.754237 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -374.251227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251227 (E_RNA) where: Base-Base interactions energy: -252.349 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.267 local terms energy: -121.634911 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -312.785860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.785860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.785860 (E_RNA) where: Base-Base interactions energy: -212.155 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.139 local terms energy: -100.491870 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.933 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -339.521205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.521205 (E_RNA) where: Base-Base interactions energy: -229.667 where: short stacking energy: -105.046 Base-Backbone interact. energy: 0.803 local terms energy: -110.656752 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -311.995401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.995401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.995401 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.328 local terms energy: -101.255532 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -321.329661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.329661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.329661 (E_RNA) where: Base-Base interactions energy: -220.838 where: short stacking energy: -93.574 Base-Backbone interact. energy: 0.630 local terms energy: -101.122073 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -16.361 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -331.009665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.009665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.009665 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.102 local terms energy: -115.409677 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -29.156 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: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -290.171756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.171756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.171756 (E_RNA) where: Base-Base interactions energy: -200.229 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.090 local terms energy: -89.852410 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -112.907928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.907928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.907928 (E_RNA) where: Base-Base interactions energy: -50.841 where: short stacking energy: -27.269 Base-Backbone interact. energy: 0.316 local terms energy: -62.383155 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: 6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -107.339602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.339602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339602 (E_RNA) where: Base-Base interactions energy: -44.428 where: short stacking energy: -40.432 Base-Backbone interact. energy: 1.115 local terms energy: -64.027290 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -361.069291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.069291 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.437 local terms energy: -120.494663 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -365.589594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.589594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589594 (E_RNA) where: Base-Base interactions energy: -257.397 where: short stacking energy: -99.324 Base-Backbone interact. energy: -0.179 local terms energy: -108.014227 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -337.730045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.730045 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -105.726 Base-Backbone interact. energy: -0.014 local terms energy: -113.644055 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -346.634832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.634832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.634832 (E_RNA) where: Base-Base interactions energy: -228.529 where: short stacking energy: -105.056 Base-Backbone interact. energy: -0.008 local terms energy: -118.097227 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -323.727440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.727440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.727440 (E_RNA) where: Base-Base interactions energy: -221.528 where: short stacking energy: -96.585 Base-Backbone interact. energy: -0.129 local terms energy: -102.071009 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -16.311 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: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -305.257674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.257674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.257674 (E_RNA) where: Base-Base interactions energy: -207.617 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.510 local terms energy: -97.131036 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -302.902511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.902511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.902511 (E_RNA) where: Base-Base interactions energy: -209.017 where: short stacking energy: -82.396 Base-Backbone interact. energy: -0.366 local terms energy: -93.520133 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -256.203834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.203834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.203834 (E_RNA) where: Base-Base interactions energy: -162.935 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.457 local terms energy: -92.812087 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -18.256 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: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -141.875684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.875684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875684 (E_RNA) where: Base-Base interactions energy: -55.830 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.292 local terms energy: -85.753918 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -111.619018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.619018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.619018 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -34.116 Base-Backbone interact. energy: 0.340 local terms energy: -64.581518 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -367.126263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.126263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126263 (E_RNA) where: Base-Base interactions energy: -245.825 where: short stacking energy: -92.116 Base-Backbone interact. energy: -0.779 local terms energy: -120.522730 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -359.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.007816 (E_RNA) where: Base-Base interactions energy: -248.099 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.804 local terms energy: -110.104516 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -319.303785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303785 (E_RNA) where: Base-Base interactions energy: -225.335 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.171 local terms energy: -93.797307 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -342.772499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.772499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.772499 (E_RNA) where: Base-Base interactions energy: -232.920 where: short stacking energy: -105.176 Base-Backbone interact. energy: -0.727 local terms energy: -109.125437 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -310.528010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.528010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.528010 (E_RNA) where: Base-Base interactions energy: -209.517 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.300 local terms energy: -100.710404 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -10.026 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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -303.496620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.496620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.496620 (E_RNA) where: Base-Base interactions energy: -208.405 where: short stacking energy: -92.693 Base-Backbone interact. energy: -0.251 local terms energy: -94.840162 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -296.085370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.085370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.085370 (E_RNA) where: Base-Base interactions energy: -205.537 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.872 local terms energy: -89.676170 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -296.181926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.181926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.181926 (E_RNA) where: Base-Base interactions energy: -206.068 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.099 local terms energy: -90.014789 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -107.935700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.935700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.935700 (E_RNA) where: Base-Base interactions energy: -38.270 where: short stacking energy: -33.517 Base-Backbone interact. energy: 1.376 local terms energy: -71.041051 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 2.968 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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -104.620067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.620067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.620067 (E_RNA) where: Base-Base interactions energy: -37.723 where: short stacking energy: -37.723 Base-Backbone interact. energy: 0.633 local terms energy: -67.530674 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -8.828 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: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -383.072503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.072503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.072503 (E_RNA) where: Base-Base interactions energy: -268.749 where: short stacking energy: -102.787 Base-Backbone interact. energy: 0.952 local terms energy: -115.274566 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -358.272329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.272329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272329 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.249 local terms energy: -108.392786 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -20.253 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: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -336.071034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.071034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.071034 (E_RNA) where: Base-Base interactions energy: -227.201 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.379 local terms energy: -108.490991 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -328.649927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.649927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.649927 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.894 local terms energy: -100.659917 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.269 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -316.850689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.850689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.850689 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.179 local terms energy: -105.323612 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -274.698017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.698017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.698017 (E_RNA) where: Base-Base interactions energy: -171.515 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.351 local terms energy: -102.832320 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -302.321674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.321674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.321674 (E_RNA) where: Base-Base interactions energy: -206.271 where: short stacking energy: -83.888 Base-Backbone interact. energy: -0.365 local terms energy: -95.685858 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -273.496881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.496881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.496881 (E_RNA) where: Base-Base interactions energy: -182.414 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.233 local terms energy: -90.850328 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -132.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.437233 (E_RNA) where: Base-Base interactions energy: -45.629 where: short stacking energy: -41.141 Base-Backbone interact. energy: -0.994 local terms energy: -85.814144 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.915 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -127.869924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.869924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.869924 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -46.132 Base-Backbone interact. energy: 0.813 local terms energy: -75.388021 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.045 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: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -384.527370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.527370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.527370 (E_RNA) where: Base-Base interactions energy: -270.008 where: short stacking energy: -102.923 Base-Backbone interact. energy: 2.277 local terms energy: -116.796674 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -367.742099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.742099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.742099 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.436 local terms energy: -114.833864 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -346.470238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.470238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.470238 (E_RNA) where: Base-Base interactions energy: -229.769 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.055 local terms energy: -116.645850 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.257 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -328.993592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.993592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.993592 (E_RNA) where: Base-Base interactions energy: -216.588 where: short stacking energy: -94.221 Base-Backbone interact. energy: -1.001 local terms energy: -111.405001 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -314.260569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.260569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.260569 (E_RNA) where: Base-Base interactions energy: -208.149 where: short stacking energy: -96.514 Base-Backbone interact. energy: 0.142 local terms energy: -106.253097 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -12.660 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: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -324.417714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.417714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.417714 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.057 local terms energy: -106.238613 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -12.710 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: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -264.143381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.143381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.143381 (E_RNA) where: Base-Base interactions energy: -169.633 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.197 local terms energy: -94.313310 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -260.394131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.394131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.394131 (E_RNA) where: Base-Base interactions energy: -164.391 where: short stacking energy: -78.327 Base-Backbone interact. energy: -0.008 local terms energy: -95.995417 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -123.378026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.378026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.378026 (E_RNA) where: Base-Base interactions energy: -49.882 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.209 local terms energy: -73.287087 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -111.043499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.043499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.043499 (E_RNA) where: Base-Base interactions energy: -42.472 where: short stacking energy: -36.867 Base-Backbone interact. energy: -0.401 local terms energy: -68.170539 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -9.444 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -375.338256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.338256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.338256 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -101.902 Base-Backbone interact. energy: -0.920 local terms energy: -113.480267 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -372.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.980444 (E_RNA) where: Base-Base interactions energy: -267.093 where: short stacking energy: -106.158 Base-Backbone interact. energy: 0.509 local terms energy: -106.396078 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -342.209946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.209946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.209946 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.933 local terms energy: -119.145803 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -350.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.452411 (E_RNA) where: Base-Base interactions energy: -234.299 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.311 local terms energy: -115.842652 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -317.195427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.195427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.195427 (E_RNA) where: Base-Base interactions energy: -216.582 where: short stacking energy: -104.438 Base-Backbone interact. energy: -1.997 local terms energy: -98.616874 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -324.031434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.031434 (E_RNA) where: Base-Base interactions energy: -222.937 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.092 local terms energy: -101.001780 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -269.094846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.094846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.094846 (E_RNA) where: Base-Base interactions energy: -169.947 where: short stacking energy: -90.013 Base-Backbone interact. energy: -0.404 local terms energy: -98.743385 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -21.684 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -246.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.527593 (E_RNA) where: Base-Base interactions energy: -158.034 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.520 local terms energy: -87.973865 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -126.915746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.915746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.915746 (E_RNA) where: Base-Base interactions energy: -48.221 where: short stacking energy: -43.343 Base-Backbone interact. energy: -0.226 local terms energy: -78.468672 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -110.629773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.629773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.629773 (E_RNA) where: Base-Base interactions energy: -44.747 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.541 local terms energy: -65.342439 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -366.830403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.830403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.830403 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.699 local terms energy: -111.929174 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -381.867967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.867967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.867967 (E_RNA) where: Base-Base interactions energy: -271.780 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.390 local terms energy: -109.698232 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -346.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.531802 (E_RNA) where: Base-Base interactions energy: -236.434 where: short stacking energy: -108.122 Base-Backbone interact. energy: -0.254 local terms energy: -109.843223 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -327.197730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.197730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.197730 (E_RNA) where: Base-Base interactions energy: -224.546 where: short stacking energy: -89.234 Base-Backbone interact. energy: -0.146 local terms energy: -102.505998 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.231 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -348.455747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.455747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.455747 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.046 local terms energy: -114.038913 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -331.247994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.247994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.247994 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -91.790 Base-Backbone interact. energy: 0.608 local terms energy: -100.607783 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -13.000 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -263.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.392456 (E_RNA) where: Base-Base interactions energy: -173.368 where: short stacking energy: -83.759 Base-Backbone interact. energy: -0.881 local terms energy: -89.143362 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -268.174374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.174374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.174374 (E_RNA) where: Base-Base interactions energy: -169.693 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.096 local terms energy: -98.385428 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -112.654172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.654172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.654172 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -29.460 Base-Backbone interact. energy: -0.496 local terms energy: -72.254362 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: 3.847 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -130.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.972216 (E_RNA) where: Base-Base interactions energy: -48.724 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.323 local terms energy: -81.924896 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -8.910 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 22073163 moves confirmed later: 25749772 all moves confirmed: 47822935 percent of confirmed moves: 5.977867 current total energy: -332.421853 recalc. total energy: -332.421853 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 20230370 moves confirmed later: 23443731 all moves confirmed: 43674101 percent of confirmed moves: 5.459263 current total energy: -319.676437 recalc. total energy: -319.676437 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 20892270 moves confirmed later: 24213656 all moves confirmed: 45105926 percent of confirmed moves: 5.638241 current total energy: -297.322479 recalc. total energy: -297.322479 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 22111668 moves confirmed later: 25846437 all moves confirmed: 47958105 percent of confirmed moves: 5.994763 current total energy: -286.290042 recalc. total energy: -286.290042 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 26698465 moves confirmed later: 32081408 all moves confirmed: 58779873 percent of confirmed moves: 7.347484 current total energy: -295.654311 recalc. total energy: -295.654311 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20190658 moves confirmed later: 23292359 all moves confirmed: 43483017 percent of confirmed moves: 5.435377 current total energy: -299.358549 recalc. total energy: -299.358549 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25718491 moves confirmed later: 30633534 all moves confirmed: 56352025 percent of confirmed moves: 7.044003 current total energy: -196.617791 recalc. total energy: -196.617791 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 20076941 moves confirmed later: 23147220 all moves confirmed: 43224161 percent of confirmed moves: 5.403020 current total energy: -181.963459 recalc. total energy: -181.963459 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29623224 moves confirmed later: 35787262 all moves confirmed: 65410486 percent of confirmed moves: 8.176311 current total energy: -47.298540 recalc. total energy: -47.298540 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 33101949 moves confirmed later: 40196436 all moves confirmed: 73298385 percent of confirmed moves: 9.162298 current total energy: -67.060042 recalc. total energy: -67.060042 out arg RESULTS//1/16779_5_TR-33cf7e59_01 Time of doing 8000000 iterations: 4507.827 seconds